(3aR,5S,8aR,9aR)-3-{[4-(furan-2-carbonyl)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: 190483
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)c1ccco1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12-13,16-18,21H,3,5,7-11,14-15H2,1-2H3/t16-,17+,18?,21+,24+/m0/s1
• InChIKey: MQSZZIBOTGMDJA-WAKXFIDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(furan-2-carbonyl)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-(furan-2-carbonyl)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: 164246393
• PubChem CID: 16397536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0698394
• LogD (pH = 7.4): 2.4305692
• Log P: 2.5747974
• Molar Refractivity: 114.3507 cm^3
• Polarizability: 44.17246 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds