(3aR,4aS,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 202626
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)CC1OCCO1
• InChI: InChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h14-18H,1,4-12H2,2-3H3/t14-,15?,16+,17-,20-/m1/s1
• InChIKey: DRPJZGANZIVCHP-OUJHOVAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164258536
• PubChem CID: 16400263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32526463
• LogD (pH = 7.4): 2.0768805
• Log P: 2.704698
• Molar Refractivity: 94.7511 cm^3
• Polarizability: 38.092556 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds