(3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 183112
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO3/c1-13-6-5-7-21(4)9-19-16(8-18(13)21)17(20(23)25-19)12-22-10-14(2)24-15(3)11-22/h14-19H,1,5-12H2,2-4H3/t14?,15?,16-,17?,18+,19-,21-/m1/s1
• InChIKey: CNUKCRQWTYDAEH-FQGSWJHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239022
• PubChem CID: 16395621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8945594
• LogD (pH = 7.4): 2.6435332
• Log P: 3.2589457
• Molar Refractivity: 97.8076 cm^3
• Polarizability: 39.232895 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds