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

• ChemBase ID: 194256
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C12=C[C@@H]3C(C(=O)O[C@@H]3C[C@]1(CCC=C2C)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C23H27NO4/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/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3/t16-,17?,21-,23-/m1/s1
• InChIKey: PZQGPNVZQAVIQA-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,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,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250166
• PubChem CID: 16398277

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07185126
• LogD (pH = 7.4): 1.4814696
• Log P: 3.1454415
• Molar Refractivity: 106.9028 cm^3
• Polarizability: 41.87514 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