(4aS)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

• ChemBase ID: 138293
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: C[C@@]12CCCCC1=CC(=O)CC2
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCCC2)C
• InChI: InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3/t11-/m0/s1
• InChIKey: OHERZLWVBJCXOF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
• IUPAC Traditional name: (4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• Synonyms: (S)-(+)-10-Methyl-1(9)-octal-2-one; (S)-(+)-4a-Methyl-2,3,4,4a,5,6,7,8-octahydro-2-naphthalenone; (S)-(+)-4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalenone; (S)-(+)-10-甲基-1(9)-辛基-2-酮; (S)-(+)-4a-甲基-2,3,4,4a,5,6,7,8-八氢-2-萘酮; (S)-(+)-4,4a,5,6,7,8-六氢-4a-甲基-2(3H)-萘酮

Database IDs

• CAS Number: 4087-39-2
• MDL Number: MFCD00064464
• Beilstein Number: 2046096
• PubChem SID: 162232550
• PubChem CID: 7000123

CALCULATED PROPERTIES

• Acid pKa: 19.362263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7418566
• LogD (pH = 7.4): 2.7418566
• Log P: 2.7418566
• Molar Refractivity: 50.0462 cm^3
• Polarizability: 19.369217 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.018 g/mL at 20 °C(lit.)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16O