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

• ChemBase ID: 216179
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H29NO7/c1-4-6-14-11-20(27)31-22-15-8-9-24(2,3)32-17(15)12-18(21(14)22)30-13-19(26)25-10-5-7-16(25)23(28)29/h11-12,16H,4-10,13H2,1-3H3,(H,28,29)/t16-/m0/s1
• InChIKey: OTYODNIZJWSDRE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272089
• PubChem CID: 16406618

CALCULATED PROPERTIES

• Acid pKa: 2.9748797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5668724
• LogD (pH = 7.4): -0.42521095
• Log P: 3.0522878
• Molar Refractivity: 115.9977 cm^3
• Polarizability: 44.936157 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds