(2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 184842
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c1(c(=O)c2c(c(CN3[C@@H](C(=O)O)CCC3)c(cc2)O)oc1C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H25NO7/c1-14-22(15-5-8-20-21(12-15)32-11-3-10-31-20)23(28)16-6-7-19(27)17(24(16)33-14)13-26-9-2-4-18(26)25(29)30/h5-8,12,18,27H,2-4,9-11,13H2,1H3,(H,29,30)/t18-/m1/s1
• InChIKey: OLGWJMXQAJFNQU-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164240752
• PubChem CID: 6574119

CALCULATED PROPERTIES

• Acid pKa: 0.8578341
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.28595915
• LogD (pH = 7.4): -1.7106508
• Log P: 0.11315757
• Molar Refractivity: 121.2766 cm^3
• Polarizability: 46.25864 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds