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

• ChemBase ID: 212346
• Molecular Formular: C29H37NO5
• Molecular Mass: 479.60778
• Monoisotopic Mass: 479.26717329
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1occc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccco1
• InChI: InChI=1S/C29H37NO5/c1-19-7-5-11-29(2)15-27-22(14-24(19)29)23(28(31)35-27)18-30(17-21-8-6-12-34-21)16-20-9-10-25(32-3)26(13-20)33-4/h6,8-10,12-14,19,22-23,27H,5,7,11,15-18H2,1-4H3/t19-,22+,23?,27+,29+/m0/s1
• InChIKey: DIZRVTJKTGQHJC-SEGZKHDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268256
• PubChem CID: 16404407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0892496
• LogD (pH = 7.4): 3.8623447
• Log P: 4.780213
• Molar Refractivity: 135.5105 cm^3
• Polarizability: 52.987858 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds