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

• ChemBase ID: 182796
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h11,14-16,18H,4-10,12-13H2,1-3H3/t14-,15+,16?,18+,20+/m0/s1
• InChIKey: GGQNKELRRAZPBI-DGFBGLFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238706
• PubChem CID: 16395537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5284693
• LogD (pH = 7.4): 1.20206
• Log P: 2.433482
• Molar Refractivity: 97.0181 cm^3
• Polarizability: 38.228363 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds