(3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185876
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCC(CC1)C)C)C
• Canonical SMILES: CC1CCN(CC1)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C21H29NO3/c1-13-6-10-22(11-7-13)12-16-15-4-8-21(3)9-5-17(23)14(2)18(21)19(15)25-20(16)24/h5,9,13,15-16,19H,4,6-8,10-12H2,1-3H3/t15-,16?,19-,21-/m0/s1
• InChIKey: ZJROUBPRRNRLJU-DWCLARIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241786
• PubChem CID: 16396399

CALCULATED PROPERTIES

• Polarizability: 38.37209 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.007813287
• LogD (pH = 7.4): 1.6087705
• Log P: 3.1665373
• Molar Refractivity: 99.0245 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds