ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 79539
• Molecular Formular: C18H18O7
• Molecular Mass: 346.33132
• Monoisotopic Mass: 346.10525292
• SMILES: o1c2c(cc(c(c2c(=O)cc1C(=O)OCC)O)CC1OC1)CC1OC1
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)c(CC1CO1)cc(c2O)CC1CO1
• InChI: InChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3
• InChIKey: XWPORILQNZQHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxochromene-2-carboxylate
• Synonyms: ethyl 5-hydroxy-6,8-di(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate

Database IDs

• MDL Number: MFCD00100391
• PubChem SID: 162044302
• PubChem CID: 2775193

CALCULATED PROPERTIES

• Acid pKa: 9.002006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4848018
• LogD (pH = 7.4): 2.4743047
• Log P: 2.4849372
• Molar Refractivity: 88.1386 cm^3
• Polarizability: 33.442944 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true