(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

C11H18O2 — CID 10607509

IUPAC(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CC(=O)[C@@H]2CCC[C@H](O)[C@H]21
InChIInChI=1S/C11H18O2/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)11/h7-8,10,12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyVZWJYBZYYUHETQ-NRPADANISA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

About (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 10607509) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID10607509
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CC(=O)[C@@H]2CCC[C@H](O)[C@H]21
InChIInChI=1S/C11H18O2/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)11/h7-8,10,12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyVZWJYBZYYUHETQ-NRPADANISA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one with MolForge

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Related Compounds

(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
4,4,6-trimethylbicyclo[3.2.0]heptan-2-one
CID 130037421
(1R,2R,6S)-7,7,8,8-tetramethylbicyclo[4.2.0]octan-2-ol
CID 13486535
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 100958129
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 11790444
1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
CID 130142933
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
1-(2-hydroxycyclohexyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 65297575

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (CID 10607509) is (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is CC1(C)CC(=O)[C@@H]2CCC[C@H](O)[C@H]21.
What is the InChIKey of (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is VZWJYBZYYUHETQ-NRPADANISA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)11/h7-8,10,12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1.
What are the key properties of (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 10607509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).