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

• ChemBase ID: 189991
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccccc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,11,15,17-18,20,23H,6-7,10,12-14H2,1-2H3/t15-,17+,18?,20+,22+/m0/s1
• InChIKey: PZPFREVHDDOFIN-RZTMBEKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245901
• PubChem CID: 16397405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7903032
• LogD (pH = 7.4): 2.0351624
• Log P: 3.9277875
• Molar Refractivity: 100.2859 cm^3
• Polarizability: 39.670734 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