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

• ChemBase ID: 216171
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H25NO7/c1-12-9-18(25)29-20-13-6-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(24)23-8-4-5-14(23)21(26)27/h9-10,14H,4-8,11H2,1-3H3,(H,26,27)/t14-/m0/s1
• InChIKey: YVARRMRHNHPTMF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272081
• PubChem CID: 11920923

CALCULATED PROPERTIES

• Acid pKa: 2.9760604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.321194
• LogD (pH = 7.4): -1.314215
• Log P: 2.1631505
• Molar Refractivity: 106.7957 cm^3
• Polarizability: 41.27567 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds