ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227033
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c12c(OC(C2c2cc(c(c(c2)OC)O)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc(O)c(c(c1)OC)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H18O8/c1-3-27-21(25)19-15(10-8-12(22)17(23)14(9-10)26-2)16-18(29-19)11-6-4-5-7-13(11)28-20(16)24/h4-9,15,19,22-23H,3H2,1-2H3
• InChIKey: MAHXFLYDSMLJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282943
• PubChem CID: 71754174

CALCULATED PROPERTIES

• Acid pKa: 9.467001
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9912276
• LogD (pH = 7.4): 1.9875938
• Log P: 1.9912742
• Molar Refractivity: 101.1568 cm^3
• Polarizability: 39.040257 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds