1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one

C15H24O2 — CID 91747866

IUPAC1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=CC[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/h7,10-11,17H,5-6,8-9H2,1-4H3/t11-,14-,15+/m1/s1
InChIKeyANEQSEHKTRCMOT-DFBGVHRSSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds2

About 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one

1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one (PubChem CID 91747866) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one
PubChem CID91747866
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=CC[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/h7,10-11,17H,5-6,8-9H2,1-4H3/t11-,14-,15+/m1/s1
InChIKeyANEQSEHKTRCMOT-DFBGVHRSSA-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

Analyze 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-methyl-1-propan-2-ylcyclohexan-1-ol
CID 19833595
1-[(1S,2R)-1-hydroxy-2-methylcyclopentyl]ethanone
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cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
(4-fluorophenyl)-[(1S)-1,2,2,6-tetramethylcyclohexyl]methanone
CID 71117226
1-(1-methoxy-2,2,6-trimethylcyclohexyl)-2-methylpropan-1-one
CID 151145615
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
CID 90345883
(8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
CID 162843473
1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
CID 131101263
2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
CID 62397827
1,2,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-ol
CID 585258
1-[(1R,2S,6R)-2-hydroxy-2-methyl-6-propan-2-ylcyclohexyl]-2-methylpropan-1-one
CID 135081225

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one (CID 91747866) is 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one is CC(C)C(=O)C1=CC[C@@]2(O)CCC[C@@H](C)[C@]12C.
What is the InChIKey of 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one?
The InChIKey is ANEQSEHKTRCMOT-DFBGVHRSSA-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/h7,10-11,17H,5-6,8-9H2,1-4H3/t11-,14-,15+/m1/s1.
What are the key properties of 1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one?
1-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-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-[(3aS,7R,7aR)-3a-hydroxy-7,7a-dimethyl-4,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91747866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).