(2S)-1-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 193060
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C21H23NO6/c1-12-9-16(27-11-18(23)22-8-4-7-15(22)20(24)25)19-13-5-2-3-6-14(13)21(26)28-17(19)10-12/h9-10,15H,2-8,11H2,1H3,(H,24,25)/t15-/m0/s1
• InChIKey: UYEMBIWYBXYRNI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164248970
• PubChem CID: 6353194

CALCULATED PROPERTIES

• Acid pKa: 3.1453962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14518276
• LogD (pH = 7.4): -0.98096734
• Log P: 2.473596
• Molar Refractivity: 100.163 cm^3
• Polarizability: 38.729008 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds