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

• ChemBase ID: 202279
• Molecular Formular: C27H39NO5
• Molecular Mass: 457.60226
• Monoisotopic Mass: 457.28282335
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1cc(c(cc1)OC)OC)CC(O)C
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CC(O)C
• InChI: InChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11-12,17-18,20-21,25,29H,6-7,10,13-16H2,1-5H3/t17-,18?,20+,21?,25+,27+/m0/s1
• InChIKey: BEGSCXDXADKEKJ-IXYWMINLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258189
• PubChem CID: 16400064

CALCULATED PROPERTIES

• Acid pKa: 15.286976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5040114
• LogD (pH = 7.4): 2.0809026
• Log P: 3.721966
• Molar Refractivity: 129.2181 cm^3
• Polarizability: 50.835014 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds