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

• ChemBase ID: 188434
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCCCOC
• Canonical SMILES: COCCCNCC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C19H31NO3/c1-13-6-4-7-19(2)11-17-14(10-16(13)19)15(18(21)23-17)12-20-8-5-9-22-3/h14-15,17,20H,4-12H2,1-3H3/t14-,15?,17-,19-/m1/s1
• InChIKey: BGKMCMULUPGYJR-PQACXDNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244344
• PubChem CID: 16397087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0395032
• LogD (pH = 7.4): -0.2472833
• Log P: 2.1726408
• Molar Refractivity: 91.3156 cm^3
• Polarizability: 36.278233 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds