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

• ChemBase ID: 195971
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccccc1
• InChI: InChI=1S/C24H33NO3/c1-17-7-6-10-24(2)14-22-19(13-21(17)24)20(23(27)28-22)16-25(11-12-26)15-18-8-4-3-5-9-18/h3-5,8-9,13,17,19-20,22,26H,6-7,10-12,14-16H2,1-2H3/t17-,19+,20?,22+,24+/m0/s1
• InChIKey: OZOHJRMQAJVXAU-NXYJKZDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251881
• PubChem CID: 16398691

CALCULATED PROPERTIES

• Acid pKa: 15.592568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39452744
• LogD (pH = 7.4): 1.9628932
• Log P: 3.6207335
• Molar Refractivity: 111.8729 cm^3
• Polarizability: 43.961826 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds