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

• ChemBase ID: 216700
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H27NO7/c1-12-13(2)22(28)30-20-14-7-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-9-5-6-15(24)21(26)27/h10,15H,5-9,11H2,1-4H3,(H,26,27)/t15-/m0/s1
• InChIKey: ZEIHSLCNUGOYKG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272610
• PubChem CID: 16406937

CALCULATED PROPERTIES

• Acid pKa: 2.9740787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07255914
• LogD (pH = 7.4): -0.91888803
• Log P: 2.558701
• Molar Refractivity: 111.1528 cm^3
• Polarizability: 43.10515 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