(3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 213499
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(COC)CCC1
• Canonical SMILES: COCC1CCCN1CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO3/c1-14-6-4-8-21(2)11-19-16(10-18(14)21)17(20(23)25-19)12-22-9-5-7-15(22)13-24-3/h15-19H,1,4-13H2,2-3H3/t15?,16-,17?,18?,19-,21-/m1/s1
• InChIKey: LYZJRMREVMQKQK-SCQOROSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164269409
• PubChem CID: 16405082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3223743
• LogD (pH = 7.4): 0.96235424
• Log P: 3.062885
• Molar Refractivity: 98.1502 cm^3
• Polarizability: 39.232895 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds