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

C15H24O2 — CID 14414078

IUPAC1-[(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
SMILESC=C(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C
InChIInChI=1S/C15H24O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVMHVLIDJNCCRLE-OSRDXIQISA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds2

About 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

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 (PubChem CID 14414078) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID14414078
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(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
SMILESC=C(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C
InChIInChI=1S/C15H24O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVMHVLIDJNCCRLE-OSRDXIQISA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Teclenone A
CID 637008
Teclenone B
CID 10354116
1-[(1S,3aR,7S,7aS)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
CID 15275881
Dihydrochiloscypholone
CID 91747870
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
5-Hydroxylucinone
CID 11379368
(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 11830031
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
CID 118031010
1-Hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
CID 123294978
(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
CID 10036416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)[C@@H]1CC[C@@]2(O)CCC[C@@H](C)[C@]12C.
What is the InChIKey of 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?
The InChIKey is VMHVLIDJNCCRLE-OSRDXIQISA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13(16)12-7-9-15(17)8-5-6-11(3)14(12,15)4/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 236.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14414078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).