2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane

• ChemBase ID: 162293
• Molecular Formular: C30H42O12
• Molecular Mass: 594.64728
• Monoisotopic Mass: 594.26762678
• SMILES: c1c(cc(c(c1OCOCC)C(=O)C1C(c2cc(c(cc2)OCOCC)OCOCC)O1)OCOCC)OCOCC
• Canonical SMILES: CCOCOc1cc(OCOCC)c(c(c1)OCOCC)C(=O)C1OC1c1ccc(c(c1)OCOCC)OCOCC
• InChI: InChI=1S/C30H42O12/c1-6-32-16-37-22-14-25(40-19-35-9-4)27(26(15-22)41-20-36-10-5)28(31)30-29(42-30)21-11-12-23(38-17-33-7-2)24(13-21)39-18-34-8-3/h11-15,29-30H,6-10,16-20H2,1-5H3
• InChIKey: WRWKJNHZPLBAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane
• IUPAC Traditional name: 2-[3,4-bis(ethoxymethoxy)phenyl]-3-[2,4,6-tris(ethoxymethoxy)benzoyl]oxirane
• Synonyms: [3-[3,4-Bis(ethoxymethoxy)phenyl]-2-oxiranyl][2,4,6-tris(ethoxymethoxy)phenyl]methanone; [3-[3,4-Bis(ethoxymethoxy)phenyl]oxiranyl][2,4,6-tris(ethoxymethoxy)phenyl]methanone

Database IDs

• CAS Number: 1076199-12-6
• PubChem SID: 162256428
• PubChem CID: 46780831

CALCULATED PROPERTIES

• Acid pKa: 14.973608
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 4.492754
• LogD (pH = 7.4): 4.492754
• Log P: 4.492754
• Molar Refractivity: 150.2973 cm^3
• Polarizability: 60.045734 Å^3
• Polar Surface Area: 121.9 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B433700

An intermediate for the preparation of (+/-)-Taxifolin.