(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

• ChemBase ID: 127669
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: CC1=CC(=O)[C@@H](CC1)C(C)(CCC=C(C)C)O
• Canonical SMILES: CC(=CCCC([C@@H]1CCC(=CC1=O)C)(O)C)C
• InChI: InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
• InChIKey: HYQNKKAJVPMBDR-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
• IUPAC Traditional name: hernandulcin
• Synonyms: Hernandulcin

Database IDs

• CAS Number: 95602-94-1
• PubChem SID: 162221987
• PubChem CID: 125608
• Chemspider ID: 111731
• Wikipedia Title: Hernandulcin

CALCULATED PROPERTIES

• Acid pKa: 14.588368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4264138
• LogD (pH = 7.4): 3.4264138
• Log P: 3.4264138
• Molar Refractivity: 72.7545 cm^3
• Polarizability: 27.843899 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true