(1S,2S,5R)-5-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylbicyclo[3.1.0]hexan-2-ol

• ChemBase ID: 304874
• Molecular Formular: C20H34O
• Molecular Mass: 290.48336
• Monoisotopic Mass: 290.26096571
• SMILES: CC(=CCC/C(=C/CC[C@H]([C@@]12[C@@H]([C@@](CC1)(C)O)C2)C)/C)C
• Canonical SMILES: C/C(=C\CC[C@H]([C@@]12CC[C@]([C@H]2C1)(C)O)C)/CCC=C(C)C
• InChI: InChI=1S/C20H34O/c1-15(2)8-6-9-16(3)10-7-11-17(4)20-13-12-19(5,21)18(20)14-20/h8,10,17-18,21H,6-7,9,11-14H2,1-5H3/b16-10+/t17-,18-,19+,20-/m1/s1
• InChIKey: GWKRKOUJCBELBF-PLHAICQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-5-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylbicyclo[3.1.0]hexan-2-ol
• IUPAC Traditional name: (1S,2S,5R)-5-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylbicyclo[3.1.0]hexan-2-ol
• Synonyms: BBP01198

CALCULATED PROPERTIES

• Acid pKa: 19.131147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.211462
• LogD (pH = 7.4): 5.211462
• Log P: 5.211462
• Molar Refractivity: 93.1596 cm^3
• Polarizability: 36.29899 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil