(15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 187530
• Molecular Formular: C25H27FO2
• Molecular Mass: 378.4790832
• Monoisotopic Mass: 378.19950832
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(OCc3c(F)cccc3)cc4)CC2)CCC1=O)C
• Canonical SMILES: Fc1ccccc1COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C25H27FO2/c1-25-13-12-20-19-9-7-18(28-15-17-4-2-3-5-23(17)26)14-16(19)6-8-21(20)22(25)10-11-24(25)27/h2-5,7,9,14,20-22H,6,8,10-13,15H2,1H3/t20?,21?,22?,25-/m0/s1
• InChIKey: PMPCWMKSIYMXOF-DJYNTIJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

Database IDs

• PubChem SID: 164243440
• PubChem CID: 16396843

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3220983
• LogD (pH = 7.4): 6.3220983
• Log P: 6.3220983
• Molar Refractivity: 108.3937 cm^3
• Polarizability: 41.911423 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