(3aR,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 194154
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc3c(c1)OCO3)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8,16-17,21,24H,3-4,7,9-13H2,1-2H3/t16-,17?,21-,23-/m1/s1
• InChIKey: XSVXDDWVCLSCAX-VMXKFYLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250064
• PubChem CID: 16398251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44195634
• LogD (pH = 7.4): 1.8671937
• Log P: 3.507363
• Molar Refractivity: 105.7862 cm^3
• Polarizability: 42.117188 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds