(3aR,5S,8aR,9aR)-3-{[4-(2-hydroxyethyl)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: 188150
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(25)26-19)14-23-8-6-22(7-9-23)10-11-24/h12,15-17,19,24H,3-11,13-14H2,1-2H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: FKCWOQLNDLTAMC-BTLTWMERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(2-hydroxyethyl)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-(2-hydroxyethyl)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: 164244060
• PubChem CID: 16396987

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.109782
• LogD (pH = 7.4): 0.6470495
• Log P: 1.74338
• Molar Refractivity: 103.3104 cm^3
• Polarizability: 40.687572 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds