(3aR,8aR,9aR)-5,8a-dimethyl-3-{[(2-methylpropyl)amino]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188446
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCC(C)C
• Canonical SMILES: CC(CNCC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C19H31NO2/c1-12(2)10-20-11-15-14-8-16-13(3)6-5-7-19(16,4)9-17(14)22-18(15)21/h12,14-15,17,20H,5-11H2,1-4H3/t14-,15?,17-,19-/m1/s1
• InChIKey: VKYWVRQVIMCGBD-PQACXDNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[(2-methylpropyl)amino]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[(2-methylpropyl)amino]methyl}-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244356
• PubChem CID: 16397093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17677318
• LogD (pH = 7.4): 0.7366514
• Log P: 3.4039598
• Molar Refractivity: 89.1509 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