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

• ChemBase ID: 203611
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1occc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccco1
• InChI: InChI=1S/C28H35NO4/c1-19-6-4-12-28(2)15-26-23(14-25(19)28)24(27(30)33-26)18-29(17-22-7-5-13-32-22)16-20-8-10-21(31-3)11-9-20/h5,7-11,13-14,19,23-24,26H,4,6,12,15-18H2,1-3H3/t19-,23+,24?,26+,28+/m0/s1
• InChIKey: YEEQIDRCKNGTNY-JIDFMXIHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259521
• PubChem CID: 16400824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0974033
• LogD (pH = 7.4): 3.855245
• Log P: 4.937884
• Molar Refractivity: 129.0473 cm^3
• Polarizability: 50.469326 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds