(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3,3,3-trifluoropropanoate

• ChemBase ID: 181143
• Molecular Formular: C30H47F3O2
• Molecular Mass: 496.6881896
• Monoisotopic Mass: 496.3528154
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CC(F)(F)F)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CC(F)(F)F
• InChI: InChI=1S/C30H47F3O2/c1-4-5-6-7-8-9-10-21-12-14-25-24-13-11-22-19-23(35-27(34)20-30(31,32)33)15-17-29(22,3)26(24)16-18-28(21,25)2/h11,21,23-26H,4-10,12-20H2,1-3H3/t21?,23-,24?,25?,26?,28+,29-/m0/s1
• InChIKey: QOSWRJIBJZXASV-CJQUNPBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3,3,3-trifluoropropanoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3,3,3-trifluoropropanoate

Database IDs

• PubChem SID: 164237053
• PubChem CID: 16395138

CALCULATED PROPERTIES

• Acid pKa: 18.140266
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.934076
• LogD (pH = 7.4): 8.934076
• Log P: 8.934076
• Molar Refractivity: 135.4322 cm^3
• Polarizability: 52.690273 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds