(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one

C11H16O2 — CID 11830031

IUPAC(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESC=C1C[C@]2(O)CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C11H16O2/c1-8-6-10(2)9(12)4-3-5-11(10,13)7-8/h13H,1,3-7H2,2H3/t10-,11+/m0/s1
InChIKeySFTZSVCOXVJALD-WDEREUQCSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds

About (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one

(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one (PubChem CID 11830031) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
PubChem CID11830031
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESC=C1C[C@]2(O)CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C11H16O2/c1-8-6-10(2)9(12)4-3-5-11(10,13)7-8/h13H,1,3-7H2,2H3/t10-,11+/m0/s1
InChIKeySFTZSVCOXVJALD-WDEREUQCSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one with MolForge

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Related Compounds

1-[(1S,3aR,7S,7aS)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylprop-2-en-1-one
CID 101696495
1-(3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl)-2-methylprop-2-en-1-one
CID 14414079
1-[(1R,3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylprop-2-en-1-one
CID 14414078
5-Hydroxylucinone
CID 11379368
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 13396692
(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
CID 15276081
(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
CID 134861000
3-Hydroxy-2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 155931426
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
3a-Hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
CID 20350004
(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
CID 70589674

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one (CID 11830031) is (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one is C=C1C[C@]2(O)CCCC(=O)[C@]2(C)C1.
What is the InChIKey of (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one?
The InChIKey is SFTZSVCOXVJALD-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-6-10(2)9(12)4-3-5-11(10,13)7-8/h13H,1,3-7H2,2H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one?
(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 11830031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).