2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyloxy)ethyl 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylate

• ChemBase ID: 291805
• Molecular Formular: C20H10O10
• Molecular Mass: 410.2874
• Monoisotopic Mass: 410.02739652
• SMILES: O=C(OCCOC(=O)c1ccc2C(=O)OC(=O)c2c1)c1ccc2C(=O)OC(=O)c2c1
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)OC2=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C20H10O10/c21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24/h1-4,7-8H,5-6H2
• InChIKey: XQBLBHYWXZNCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyloxy)ethyl 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylate
• IUPAC Traditional name: 2-(1,3-dioxo-2-benzofuran-5-carbonyloxy)ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
• Synonyms: Ethane-1,2-diyl bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)

Database IDs

• CAS Number: 1732-96-3
• MDL Number: MFCD00082947
• PubChem SID: 180677336
• PubChem CID: 74420

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6805964
• LogD (pH = 7.4): 2.6805964
• Log P: 2.6805964
• Molar Refractivity: 96.8116 cm^3
• Polarizability: 36.526245 Å^3
• Polar Surface Area: 139.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%