3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 181286
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-2-11-8-13-16(10-14(11)22)28-20(21(24)25)18(19(13)23)12-4-5-15-17(9-12)27-7-3-6-26-15/h4-5,8-10,22H,2-3,6-7H2,1H3,(H,24,25)
• InChIKey: JYKAHHLZKIYWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164237196
• PubChem CID: 5906056

CALCULATED PROPERTIES

• Acid pKa: 2.0746527
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.035682365
• LogD (pH = 7.4): -1.0752139
• Log P: 3.1927118
• Molar Refractivity: 100.4914 cm^3
• Polarizability: 38.041237 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds