(3aR,8aR,9aR)-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 197380
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1C(=CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C26H34N2O3/c1-18-6-5-9-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-10-12-28(13-11-27)19-7-4-8-20(14-19)30-3/h4,6-8,14-15,21-22,24H,5,9-13,16-17H2,1-3H3/t21-,22?,24-,26-/m1/s1
• InChIKey: DUJXNMSRDCOORC-VSYJZPKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253290
• PubChem CID: 16398953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1119062
• LogD (pH = 7.4): 2.8859918
• Log P: 3.7613513
• Molar Refractivity: 124.8298 cm^3
• Polarizability: 47.87233 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds