(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C13H16O2 — CID 10608260

IUPAC(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCC1=C[C@H](O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C13H16O2/c1-7-5-10(14)11-8-3-4-9(6-8)13(11,2)12(7)15/h3-5,8-11,14H,6H2,1-2H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyIUAFBMPDSLXYGV-XPCJQDJLSA-N
MW204.27 g/mol
LogP1.70
Rot. Bonds

About (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 10608260) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID10608260
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCC1=C[C@H](O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C13H16O2/c1-7-5-10(14)11-8-3-4-9(6-8)13(11,2)12(7)15/h3-5,8-11,14H,6H2,1-2H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyIUAFBMPDSLXYGV-XPCJQDJLSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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9Jga9ktl4T
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Oxysolavetivone
CID 74427721
(1R,3S,7R,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
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Narchinol B
CID 56835095
Rhodocorane K
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Gymnasterone C
CID 24179451
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CID 60156054

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 10608260) is (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is CC1=C[C@H](O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O.
What is the InChIKey of (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is IUAFBMPDSLXYGV-XPCJQDJLSA-N. The full InChI is InChI=1S/C13H16O2/c1-7-5-10(14)11-8-3-4-9(6-8)13(11,2)12(7)15/h3-5,8-11,14H,6H2,1-2H3/t8-,9+,10+,11+,13+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 10608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).