(1R,6S,9S,12R)-5,5,9-trimethyl-12-[(2E)-3-methylpenta-2,4-dien-1-yl]-10-oxatricyclo[7.2.1.01,6]dodecan-11-one

• ChemBase ID: 305663
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1CC([C@H]2[C@]3(C1)[C@H]([C@](CC2)(OC3=O)C)C/C=C(/C=C)\C)(C)C
• Canonical SMILES: C=C/C(=C/C[C@H]1[C@]2(C)CC[C@@H]3[C@@]1(CCCC3(C)C)C(=O)O2)/C
• InChI: InChI=1S/C20H30O2/c1-6-14(2)8-9-16-19(5)13-10-15-18(3,4)11-7-12-20(15,16)17(21)22-19/h6,8,15-16H,1,7,9-13H2,2-5H3/b14-8+/t15-,16-,19-,20+/m0/s1
• InChIKey: SBFYFPUOUKFWPX-MFGREBOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S,9S,12R)-5,5,9-trimethyl-12-[(2E)-3-methylpenta-2,4-dien-1-yl]-10-oxatricyclo[7.2.1.0^1,^6]dodecan-11-one
• IUPAC Traditional name: (1R,6S,9S,12R)-5,5,9-trimethyl-12-[(2E)-3-methylpenta-2,4-dien-1-yl]-10-oxatricyclo[7.2.1.0^1,^6]dodecan-11-one
• Synonyms: BBP02232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.024696
• LogD (pH = 7.4): 5.024696
• Log P: 5.024696
• Molar Refractivity: 90.4528 cm^3
• Polarizability: 35.67235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder