1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

C15H24O2 — CID 637008

IUPAC1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(=O)C(C)C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1
InChIKeyOQRJYRPZPATIRR-RMRHIDDWSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds2

About 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one (PubChem CID 637008) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
PubChem CID637008
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(=O)C(C)C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1
InChIKeyOQRJYRPZPATIRR-RMRHIDDWSA-N
XLogP2.95
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 ≤ 52.95
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 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one (CID 637008) is 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one is C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(=O)C(C)C)[C@@H]12.
What is the InChIKey of 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
The InChIKey is OQRJYRPZPATIRR-RMRHIDDWSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1.
What are the key properties of 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one?
1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 637008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).