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

• ChemBase ID: 216379
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1
• InChIKey: CNIQBOIAFPJSOT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272289
• PubChem CID: 16406742

CALCULATED PROPERTIES

• Acid pKa: 2.9748764
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0114381
• LogD (pH = 7.4): 0.019357348
• Log P: 3.4968565
• Molar Refractivity: 120.5987 cm^3
• Polarizability: 46.768124 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds