(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C13H16O2 — CID 146187278

IUPAC(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O
InChIInChI=1S/C13H16O2/c1-7-6-10-8-4-3-5-9(8)11(7)12(14)13(10,2)15/h3,5-6,8-11,15H,4H2,1-2H3/t8?,9?,10?,11-,13?/m1/s1
InChIKeyVKXMHWZNWCSVBP-VBRVDACPSA-N
MW204.27 g/mol
LogP1.70
Rot. Bonds

About (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 146187278) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID146187278
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O
InChIInChI=1S/C13H16O2/c1-7-6-10-8-4-3-5-9(8)11(7)12(14)13(10,2)15/h3,5-6,8-11,15H,4H2,1-2H3/t8?,9?,10?,11-,13?/m1/s1
InChIKeyVKXMHWZNWCSVBP-VBRVDACPSA-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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Frequently Asked Questions

What is the IUPAC name of (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 146187278) is (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O.
What is the InChIKey of (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is VKXMHWZNWCSVBP-VBRVDACPSA-N. The full InChI is InChI=1S/C13H16O2/c1-7-6-10-8-4-3-5-9(8)11(7)12(14)13(10,2)15/h3,5-6,8-11,15H,4H2,1-2H3/t8?,9?,10?,11-,13?/m1/s1.
What are the key properties of (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-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 (7S)-9-hydroxy-9,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 146187278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).