(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

C10H16O2 — CID 57036154

IUPAC(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESCC1CC2CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8-2-3-9(11)6-10(8,12)5-7/h7-8,12H,2-6H2,1H3/t7?,8?,10-/m0/s1
InChIKeyIZMWMMHYLBIAKH-KTOWXAHTSA-N
MW168.24 g/mol
LogP1.52
Rot. Bonds

About (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (PubChem CID 57036154) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
PubChem CID57036154
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESCC1CC2CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C10H16O2/c1-7-4-8-2-3-9(11)6-10(8,12)5-7/h7-8,12H,2-6H2,1H3/t7?,8?,10-/m0/s1
InChIKeyIZMWMMHYLBIAKH-KTOWXAHTSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The IUPAC name of (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (CID 57036154) is (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The canonical SMILES for (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is CC1CC2CCC(=O)C[C@@]2(O)C1.
What is the InChIKey of (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The InChIKey is IZMWMMHYLBIAKH-KTOWXAHTSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-8-2-3-9(11)6-10(8,12)5-7/h7-8,12H,2-6H2,1H3/t7?,8?,10-/m0/s1.
What are the key properties of (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is sourced from PubChem (CID 57036154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).