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

• ChemBase ID: 200507
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C21H32N2O4/c1-13-5-4-6-15-11-17-18(19(25)21(13,15)3)16(20(26)27-17)12-22-7-9-23(10-8-22)14(2)24/h6,13,16-19,25H,4-5,7-12H2,1-3H3/t13?,16?,17-,18-,19?,21-/m1/s1
• InChIKey: CCHVSRKQKHYREL-CGKJHBJPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256417
• PubChem CID: 16399651

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0622053
• LogD (pH = 7.4): 0.31833777
• Log P: 0.4711219
• Molar Refractivity: 102.706 cm^3
• Polarizability: 40.3882 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds