Structure of 16-Oxokahweol (C19H22O2)
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| Chemical Formula | C19H22O2 |
|---|---|
| Molecular Weight | 282.37678 g/mol |
| IUPAC Name | (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-one |
| SMILES String | CC23C=Cc1occc1C2CCC45CC(CCC34)C(=O)C5 |
| InChI | InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12-,14-,17+,18-,19+/m1/s1 |
| InChIKey | ZUHATORLUREVSD-MMSQRJJHSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 16-Oxokahweol molecule contains a total of 47 bond(s). There are 25 non-H bond(s), 7 multiple bond(s), 2 double bond(s), 5 aromatic bond(s), 2 five-membered ring(s), 3 six-membered ring(s), 1 seven-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 eleven-membered ring(s), 1 ketone(s) (aliphatic), and 1 Furane(s). Images of the chemical structure of 16-Oxokahweol are given below:
The 2D chemical structure image of 16-Oxokahweol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 16-Oxokahweol are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 16-Oxokahweol is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 16-Oxokahweol. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 16-Oxokahweol is provided here.
The 16-Oxokahweol molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 16-Oxokahweol molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 16-Oxokahweol can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying 16-Oxokahweol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 16-Oxokahweol
The SMILES string of 16-Oxokahweol is CC23C=Cc1occc1C2CCC45CC(CCC34)C(=O)C5, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 16-Oxokahweol.
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Structure Data File (SDF/MOL File) of 16-Oxokahweol
The structure data file (SDF/MOL File) of 16-Oxokahweol is available for download in the SDF page of 16-Oxokahweol, which provides the information about the atoms, bonds, connectivity and coordinates of 16-Oxokahweol. The 16-Oxokahweol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 16-Oxokahweol
The molecular formula of 16-Oxokahweol is available in chemical formula page of 16-Oxokahweol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 16-Oxokahweol
The molecular weight of 16-Oxokahweol is available in molecular weight page of 16-Oxokahweol, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 16-Oxokahweol
The 16-Oxokahweol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 16-Oxokahweol including the various registry numbers, if available:
- 16-Oxokahweol
16-Oxokahweol Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 16-Oxokahweol? |
|---|
| C19H22O2 |
| How many atoms and what are the elements included the 16-Oxokahweol molecule? |
| 43 atom(s) - 22 Hydrogen atom(s), 19 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 16-Oxokahweol structure? |
| 47 bond(s) - 25 non-H bond(s), 7 multiple bond(s), 2 double bond(s), 5 aromatic bond(s), 2 five-membered ring(s), 3 six-membered ring(s), 1 seven-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 eleven-membered ring(s), 1 ketone(s) (aliphatic), and 1 Furane(s) |
| What’s the 16-Oxokahweol’s molecular weight? |
| 282.37678 g/mol |
| What’s the SMILES code of 16-Oxokahweol? |
| CC23C=Cc1occc1C2CCC45CC(CCC34)C(=O)C5 |
| What’s the InChI string of 16-Oxokahweol? |
| InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12-,14-,17+,18-,19+/m1/s1 |
| What’s the InChIKey code of 16-Oxokahweol? |
| ZUHATORLUREVSD-MMSQRJJHSA-N |