(7aS)-4,7a-dimethyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione

• ChemBase ID: 806757
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C1C(=O)[C@]2(CCC(=O)C(=C2C1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1C)CCC2=O)C
• InChI: InChI=1S/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h3-6H2,1-2H3/t11-/m0/s1
• InChIKey: NERGSGSEJNCZBN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS)-4,7a-dimethyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione
• IUPAC Traditional name: (7aS)-4,7a-dimethyl-2,3,6,7-tetrahydroindene-1,5-dione
• Synonyms: (S)-4,7A-DIMETHYL-2,3,7,7A-TETRAHYDRO-6H-INDENE-1,5-DIONE

Database IDs

• CAS Number: 33878-96-5

CALCULATED PROPERTIES

• Acid pKa: 19.137396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0255551
• LogD (pH = 7.4): 2.0255551
• Log P: 2.0255551
• Molar Refractivity: 50.4955 cm^3
• Polarizability: 19.4364 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%