(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one

C10H14O2 — CID 166753513

IUPAC(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one
SMILESC[C@@]12CC=CC[C@@]1(O)CCC2=O
InChIInChI=1S/C10H14O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h2-3,12H,4-7H2,1H3/t9-,10+/m0/s1
InChIKeyGMXAYVOBRSYDOA-VHSXEESVSA-N
MW166.22 g/mol
LogP1.44
Rot. Bonds

About (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one

(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one (PubChem CID 166753513) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one
PubChem CID166753513
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one
SMILESC[C@@]12CC=CC[C@@]1(O)CCC2=O
InChIInChI=1S/C10H14O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h2-3,12H,4-7H2,1H3/t9-,10+/m0/s1
InChIKeyGMXAYVOBRSYDOA-VHSXEESVSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.44
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 (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one?
The IUPAC name of (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one (CID 166753513) is (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one is C[C@@]12CC=CC[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one?
The InChIKey is GMXAYVOBRSYDOA-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h2-3,12H,4-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one?
(3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-7a-methyl-2,3,4,7-tetrahydroinden-1-one is sourced from PubChem (CID 166753513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).