(3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194304
• Molecular Formular: C25H33FN2O2
• Molecular Mass: 412.5401232
• Monoisotopic Mass: 412.25260653
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1F)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,18-20,23H,1,5-6,9-16H2,2H3/t18-,19?,20?,23-,25-/m1/s1
• InChIKey: FZFNSVTYWBAPRB-UKKDBOLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250214
• PubChem CID: 16398289

CALCULATED PROPERTIES

• Molar Refractivity: 116.6605 cm^3
• Polarizability: 45.245903 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2724948
• LogD (pH = 7.4): 3.997386
• Log P: 4.5252376

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds