(3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-yl)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: 183756
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C26H34N2O4/c1-17-4-3-7-26(2)14-24-19(13-21(17)26)20(25(29)32-24)15-27-8-10-28(11-9-27)18-5-6-22-23(12-18)31-16-30-22/h5-6,12-13,17,19-20,24H,3-4,7-11,14-16H2,1-2H3/t17-,19+,20?,24+,26+/m0/s1
• InChIKey: OAWPLEHDQOICEY-BVPXZTLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-yl)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-(2H-1,3-benzodioxol-5-yl)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: 164239666
• PubChem CID: 16395785

CALCULATED PROPERTIES

• Log P: 3.9478357
• Molar Refractivity: 123.2835 cm^3
• Polarizability: 48.05798 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.394184
• LogD (pH = 7.4): 3.16584

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds