(3aR,5S,8aR,9aR)-3-[(4-ethylpiperazin-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: 213622
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H34N2O2/c1-4-22-8-10-23(11-9-22)14-17-16-12-18-15(2)6-5-7-21(18,3)13-19(16)25-20(17)24/h12,15-17,19H,4-11,13-14H2,1-3H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: ZHDOMMQABWFEMM-BTLTWMERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-[(4-ethylpiperazin-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-ethylpiperazin-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: 164269532
• PubChem CID: 16405145

CALCULATED PROPERTIES

• Polarizability: 40.07163 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25885993
• LogD (pH = 7.4): 1.4391943
• Log P: 2.7902899
• Molar Refractivity: 101.7667 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds