(3aR,4aR,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 203000
• Molecular Formular: C31H46N2O6
• Molecular Mass: 542.70674
• Monoisotopic Mass: 542.3355872
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1c(c(OC)ccc1)OC)CCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)CCCN1CCOCC1
• InChI: InChI=1S/C31H46N2O6/c1-30-9-5-10-31(21-38-31)27(30)17-23-24(29(34)39-26(23)18-30)20-33(12-6-11-32-13-15-37-16-14-32)19-22-7-4-8-25(35-2)28(22)36-3/h4,7-8,23-24,26-27H,5-6,9-21H2,1-3H3/t23-,24?,26-,27-,30-,31?/m1/s1
• InChIKey: ZVTQKMMWAIIGFJ-PGYQPQJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164258910
• PubChem CID: 16400479

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5517237
• LogD (pH = 7.4): 1.5217127
• Log P: 3.0607626
• Molar Refractivity: 149.3317 cm^3
• Polarizability: 59.286438 Å^3
• Polar Surface Area: 73.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds