(3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194137
• Molecular Formular: C20H33NO4
• Molecular Mass: 351.48032
• Monoisotopic Mass: 351.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(CC(OC)OC)C
• Canonical SMILES: COC(CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)C)OC
• InChI: InChI=1S/C20H33NO4/c1-13-7-6-8-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18(23-4)24-5/h14-18H,1,6-12H2,2-5H3/t14-,15?,16?,17-,20-/m1/s1
• InChIKey: YHZOBPBMQMCRTE-BPTCHOHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250047
• PubChem CID: 16398248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.015176115
• LogD (pH = 7.4): 1.7325886
• Log P: 2.876223
• Molar Refractivity: 96.7201 cm^3
• Polarizability: 38.817024 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds