(3aR,5S,8aR,9aR)-3-{[4-(2,5-dimethylphenyl)piperazin-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: 202582
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(C)ccc1C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C27H38N2O2/c1-18-7-8-20(3)24(14-18)29-12-10-28(11-13-29)17-22-21-15-23-19(2)6-5-9-27(23,4)16-25(21)31-26(22)30/h7-8,14-15,19,21-22,25H,5-6,9-13,16-17H2,1-4H3/t19-,21+,22?,25+,27+/m0/s1
• InChIKey: BTAFRJKTPSXZPM-IOCZBNNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(2,5-dimethylphenyl)piperazin-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-(2,5-dimethylphenyl)piperazin-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: 164258492
• PubChem CID: 16400240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.647881
• LogD (pH = 7.4): 4.4204135
• Log P: 5.3514447
• Molar Refractivity: 127.599 cm^3
• Polarizability: 49.1349 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds