1-benzyl 2-(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 209392
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1N(C(=O)OCc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H25NO6/c1-15-16(2)23(27)32-22-17(3)21(12-11-19(15)22)31-24(28)20-10-7-13-26(20)25(29)30-14-18-8-5-4-6-9-18/h4-6,8-9,11-12,20H,7,10,13-14H2,1-3H3/t20-/m1/s1
• InChIKey: XFWOLJATVCQZLU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164265302
• PubChem CID: 6573823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.678898
• LogD (pH = 7.4): 4.678898
• Log P: 4.678898
• Molar Refractivity: 117.584 cm^3
• Polarizability: 45.562447 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds