(2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 218847
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H27NO7/c1-27(2)11-10-17-20(35-27)14-21(33-15-22(29)28-12-6-9-19(28)26(31)32)24-18(13-23(30)34-25(17)24)16-7-4-3-5-8-16/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,31,32)/t19-/m0/s1
• InChIKey: SMOSOMQPWSZPPF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164274757
• PubChem CID: 16408792

CALCULATED PROPERTIES

• Acid pKa: 2.9718375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80878085
• LogD (pH = 7.4): -0.18088633
• Log P: 3.2969544
• Molar Refractivity: 136.0664 cm^3
• Polarizability: 48.9662 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds