(3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185641
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C20H28N2O3/c1-13-16(23)5-7-20(2)6-4-14-15(19(24)25-18(14)17(13)20)12-22-10-8-21(3)9-11-22/h5,7,14-15,18H,4,6,8-12H2,1-3H3/t14-,15?,18-,20-/m0/s1
• InChIKey: DCDLQZBEQQIOSL-HYJYAKSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241551
• PubChem CID: 16396357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8194166
• LogD (pH = 7.4): 0.95416117
• Log P: 1.8762717
• Molar Refractivity: 98.384 cm^3
• Polarizability: 38.058422 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds