ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-4H-chromene-2-carboxylate

• ChemBase ID: 185086
• Molecular Formular: C34H34O16
• Molecular Mass: 698.62416
• Monoisotopic Mass: 698.18468501
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C34H34O16/c1-6-41-33(40)30-27(20-7-10-23-25(13-20)43-12-11-42-23)28(39)22-9-8-21(14-24(22)49-30)48-34-32(47-19(5)38)31(46-18(4)37)29(45-17(3)36)26(50-34)15-44-16(2)35/h7-10,13-14,26,29,31-32,34H,6,11-12,15H2,1-5H3
• InChIKey: CONXBBMDYHPWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}chromene-2-carboxylate

Database IDs

• PubChem SID: 164240996
• PubChem CID: 3096257

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 2.4072309
• LogD (pH = 7.4): 2.4072309
• Log P: 2.4072309
• Molar Refractivity: 164.2519 cm^3
• Polarizability: 65.69223 Å^3
• Polar Surface Area: 194.72 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds