(15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase ID: 187836
• Molecular Formular: C25H23F5O2
• Molecular Mass: 450.440936
• Monoisotopic Mass: 450.16182108
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)COc1cc2c(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC2)cc1
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C25H23F5O2/c1-25-9-8-15-14-5-3-13(10-12(14)2-4-16(15)18(25)6-7-19(25)31)32-11-17-20(26)22(28)24(30)23(29)21(17)27/h3,5,10,15-16,18H,2,4,6-9,11H2,1H3/t15?,16?,18?,25-/m0/s1
• InChIKey: YICMAVKYWQMGFT-YMSAOOGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC Traditional name: (15S)-15-methyl-5-[(pentafluorophenyl)methoxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one

Database IDs

• PubChem SID: 164243746
• PubChem CID: 16396904

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8929057
• LogD (pH = 7.4): 6.8929057
• Log P: 6.8929057
• Molar Refractivity: 109.2593 cm^3
• Polarizability: 40.81578 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds