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

• ChemBase ID: 211837
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(CO)CC
• Canonical SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CO
• InChI: InChI=1S/C19H31NO3/c1-4-13(11-21)20-10-15-14-8-16-12(2)6-5-7-19(16,3)9-17(14)23-18(15)22/h13-17,20-21H,2,4-11H2,1,3H3/t13?,14-,15?,16?,17-,19-/m1/s1
• InChIKey: MYEOACLALNDWBH-XOPDNANZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267747
• PubChem CID: 16404106

CALCULATED PROPERTIES

• Acid pKa: 15.120994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67182153
• LogD (pH = 7.4): 0.37138888
• Log P: 2.5102434
• Molar Refractivity: 89.8359 cm^3
• Polarizability: 36.205627 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds