(3aR,5S,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 212574
• Molecular Formular: C25H40N2O2
• Molecular Mass: 400.5973
• Monoisotopic Mass: 400.30897853
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h15,18-21,23H,3-14,16-17H2,1-2H3/t18-,20+,21?,23+,25+/m0/s1
• InChIKey: RGHKEJPNSWYLEW-BUGMSTGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268484
• PubChem CID: 16404539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89082074
• LogD (pH = 7.4): 2.2959208
• Log P: 4.2327523
• Molar Refractivity: 118.0323 cm^3
• Polarizability: 46.71406 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds