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

• ChemBase ID: 188465
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(CC)C
• Canonical SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C19H31NO2/c1-5-13(3)20-11-15-14-9-16-12(2)7-6-8-19(16,4)10-17(14)22-18(15)21/h13-17,20H,2,5-11H2,1,3-4H3/t13?,14-,15?,16?,17-,19-/m1/s1
• InChIKey: HAMJOCRXXCFPGB-XOPDNANZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244375
• PubChem CID: 16397103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3332742
• LogD (pH = 7.4): 0.9568076
• Log P: 3.5571535
• Molar Refractivity: 88.2922 cm^3
• Polarizability: 35.591133 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds