(2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 208423
• Molecular Formular: C24H23NO7
• Molecular Mass: 437.44192
• Monoisotopic Mass: 437.14745208
• SMILES: c1(c(=O)c2c(c(CN3[C@H](C(=O)O)CCC3)c(cc2)O)oc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23NO7/c1-13-21(14-4-7-19-20(11-14)31-10-9-30-19)22(27)15-5-6-18(26)16(23(15)32-13)12-25-8-2-3-17(25)24(28)29/h4-7,11,17,26H,2-3,8-10,12H2,1H3,(H,28,29)/t17-/m0/s1
• InChIKey: HXBCRKHZFRXGCI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164264333
• PubChem CID: 6352536

CALCULATED PROPERTIES

• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.85761327
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.34592107
• LogD (pH = 7.4): -1.7706122
• Log P: 0.05319791
• Molar Refractivity: 116.4112 cm^3
• Polarizability: 44.424404 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds