(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one

C9H12O2 — CID 146970391

IUPAC(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESO=C1CC[C@]2(O)CC=CC[C@@H]12
InChIInChI=1S/C9H12O2/c10-8-4-6-9(11)5-2-1-3-7(8)9/h1-2,7,11H,3-6H2/t7-,9+/m0/s1
InChIKeyAMHPLHDKOSYCFP-IONNQARKSA-N
MW152.19 g/mol
LogP1.05
Rot. Bonds

About (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one

(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one (PubChem CID 146970391) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one
PubChem CID146970391
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESO=C1CC[C@]2(O)CC=CC[C@@H]12
InChIInChI=1S/C9H12O2/c10-8-4-6-9(11)5-2-1-3-7(8)9/h1-2,7,11H,3-6H2/t7-,9+/m0/s1
InChIKeyAMHPLHDKOSYCFP-IONNQARKSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.05
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-3,4,7,7a-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one (CID 146970391) is (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one is O=C1CC[C@]2(O)CC=CC[C@@H]12.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one?
The InChIKey is AMHPLHDKOSYCFP-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-4-6-9(11)5-2-1-3-7(8)9/h1-2,7,11H,3-6H2/t7-,9+/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one?
(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.05, 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-3,4,7,7a-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 146970391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).