(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H24O2 — CID 134980862

IUPAC(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC=C[C@H]1CCCC2C(C)(C)CCC(=O)[C@]21CO
InChIInChI=1S/C15H24O2/c1-4-11-6-5-7-12-14(2,3)9-8-13(17)15(11,12)10-16/h4,11-12,16H,1,5-10H2,2-3H3/t11-,12?,15-/m0/s1
InChIKeyAMJDWMXLRWVHMG-BQELKBSMSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

About (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 134980862) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID134980862
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC=C[C@H]1CCCC2C(C)(C)CCC(=O)[C@]21CO
InChIInChI=1S/C15H24O2/c1-4-11-6-5-7-12-14(2,3)9-8-13(17)15(11,12)10-16/h4,11-12,16H,1,5-10H2,2-3H3/t11-,12?,15-/m0/s1
InChIKeyAMJDWMXLRWVHMG-BQELKBSMSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.96
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 (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 134980862) is (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is C=C[C@H]1CCCC2C(C)(C)CCC(=O)[C@]21CO.
What is the InChIKey of (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is AMJDWMXLRWVHMG-BQELKBSMSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-11-6-5-7-12-14(2,3)9-8-13(17)15(11,12)10-16/h4,11-12,16H,1,5-10H2,2-3H3/t11-,12?,15-/m0/s1.
What are the key properties of (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8-ethenyl-8a-(hydroxymethyl)-4,4-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 134980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).