(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol

C16H18O2 — CID 98557310

IUPAC(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol
SMILESO[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@]45[C@@H]6C=C[C@H]7C6C([C@H]34)[C@H]2[C@]175
InChIInChI=1S/C16H18O2/c17-9-3-5-6-4-10(18)16-8-2-1-7-11(8)12(14(6)16)13(5)15(7,9)16/h1-2,5-14,17-18H,3-4H2/t5-,6+,7-,8+,9+,10-,11?,12?,13-,14-,15+,16+/m0/s1
InChIKeyKCTVTMCORKVROT-JDZXLVGJSA-N
MW242.32 g/mol
LogP1.04
Rot. Bonds

About (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol

(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol (PubChem CID 98557310) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol.

Molecular Properties

Compound Name(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol
PubChem CID98557310
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol
SMILESO[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@]45[C@@H]6C=C[C@H]7C6C([C@H]34)[C@H]2[C@]175
InChIInChI=1S/C16H18O2/c17-9-3-5-6-4-10(18)16-8-2-1-7-11(8)12(14(6)16)13(5)15(7,9)16/h1-2,5-14,17-18H,3-4H2/t5-,6+,7-,8+,9+,10-,11?,12?,13-,14-,15+,16+/m0/s1
InChIKeyKCTVTMCORKVROT-JDZXLVGJSA-N
XLogP1.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol?
The IUPAC name of (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol (CID 98557310) is (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol.
What is the SMILES notation for (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol?
The canonical SMILES for (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol is O[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@]45[C@@H]6C=C[C@H]7C6C([C@H]34)[C@H]2[C@]175.
What is the InChIKey of (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol?
The InChIKey is KCTVTMCORKVROT-JDZXLVGJSA-N. The full InChI is InChI=1S/C16H18O2/c17-9-3-5-6-4-10(18)16-8-2-1-7-11(8)12(14(6)16)13(5)15(7,9)16/h1-2,5-14,17-18H,3-4H2/t5-,6+,7-,8+,9+,10-,11?,12?,13-,14-,15+,16+/m0/s1.
What are the key properties of (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol?
(1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol has a molecular weight of 242.32 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,7R,8R,9S,12S,15R,16S)-heptacyclo[8.5.1.01,8.04,16.05,9.08,12.011,15]hexadec-13-ene-2,7-diol is sourced from PubChem (CID 98557310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).