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

C12H20O2 — CID 10559805

IUPAC(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC[C@@H]1C[C@@H](O)[C@@H]2[C@H](C1)C(=O)CC2(C)C
InChIInChI=1S/C12H20O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-9,11,13H,4-6H2,1-3H3/t7-,8+,9+,11-/m0/s1
InChIKeyDLJKGRONYBFEHS-SJQPAMGKSA-N
MW196.29 g/mol
LogP2.01
Rot. Bonds

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

(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 10559805) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID10559805
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC[C@@H]1C[C@@H](O)[C@@H]2[C@H](C1)C(=O)CC2(C)C
InChIInChI=1S/C12H20O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-9,11,13H,4-6H2,1-3H3/t7-,8+,9+,11-/m0/s1
InChIKeyDLJKGRONYBFEHS-SJQPAMGKSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,6-trimethylbicyclo[3.2.0]heptan-2-one
CID 130037421
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione
CID 45033462
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol
CID 10559883
2-(2-hydroxycycloheptyl)-4-methylcyclohexan-1-one
CID 79417938
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
CID 15113068
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
4-hydroxy-5,6-dimethylbicyclo[2.2.2]octan-2-one
CID 85247154
(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
CID 99962200

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (CID 10559805) is (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is C[C@@H]1C[C@@H](O)[C@@H]2[C@H](C1)C(=O)CC2(C)C.
What is the InChIKey of (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is DLJKGRONYBFEHS-SJQPAMGKSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-9,11,13H,4-6H2,1-3H3/t7-,8+,9+,11-/m0/s1.
What are the key properties of (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 10559805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).