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

• ChemBase ID: 202635
• Molecular Formular: C29H37NO6
• Molecular Mass: 495.60718
• Monoisotopic Mass: 495.26208791
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1occc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccco1
• InChI: InChI=1S/C29H37NO6/c1-28-9-5-10-29(18-35-29)26(28)13-21-22(27(31)36-25(21)14-28)17-30(16-20-6-4-11-34-20)15-19-7-8-23(32-2)24(12-19)33-3/h4,6-8,11-12,21-22,25-26H,5,9-10,13-18H2,1-3H3/t21-,22?,25-,26-,28-,29?/m1/s1
• InChIKey: OIAIVSIIVUZNCT-VEIOCNHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258545
• PubChem CID: 16400270

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3293512
• LogD (pH = 7.4): 3.1033654
• Log P: 3.9853785
• Molar Refractivity: 134.3762 cm^3
• Polarizability: 53.20686 Å^3
• Polar Surface Area: 73.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds