(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C12H16O2 — CID 11148221

IUPAC(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=C1CC[C@@H](O)[C@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H16O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h5-6,10-11,14H,1,3-4,7H2,2H3/t10-,11+,12+/m0/s1
InChIKeyQHOKXDBQIFVQBR-QJPTWQEYSA-N
MW192.26 g/mol
LogP1.85
Rot. Bonds

About (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 11148221) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID11148221
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=C1CC[C@@H](O)[C@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H16O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h5-6,10-11,14H,1,3-4,7H2,2H3/t10-,11+,12+/m0/s1
InChIKeyQHOKXDBQIFVQBR-QJPTWQEYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.85
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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(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 11148221) is (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is C=C1CC[C@@H](O)[C@]2(C)C=CC(=O)C[C@@H]12.
What is the InChIKey of (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is QHOKXDBQIFVQBR-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h5-6,10-11,14H,1,3-4,7H2,2H3/t10-,11+,12+/m0/s1.
What are the key properties of (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11148221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).