(3aR,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 188268
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1C(=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/h16-19H,2,4-14H2,1,3H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: IRYDAUQTHJLBSW-UCMFBROFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244178
• PubChem CID: 16397027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20092486
• LogD (pH = 7.4): 1.497166
• Log P: 2.8482234
• Molar Refractivity: 100.6942 cm^3
• Polarizability: 40.07163 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds