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-carboxylic acid

• ChemBase ID: 184282
• Molecular Formular: C32H30O16
• Molecular Mass: 670.571
• Monoisotopic Mass: 670.15338488
• 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)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)OCC1OC(Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C(=O)O)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H30O16/c1-14(33)42-13-24-27(43-15(2)34)29(44-16(3)35)30(45-17(4)36)32(48-24)46-19-6-7-20-22(12-19)47-28(31(38)39)25(26(20)37)18-5-8-21-23(11-18)41-10-9-40-21/h5-8,11-12,24,27,29-30,32H,9-10,13H2,1-4H3,(H,38,39)
• InChIKey: ZUKVGFWPSCEHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-carboxylic acid
• IUPAC Traditional name: 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-carboxylic acid

Database IDs

• PubChem SID: 164240192
• PubChem CID: 3096258

CALCULATED PROPERTIES

• Acid pKa: 1.8237711
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -1.662418
• LogD (pH = 7.4): -1.8551669
• Log P: 1.6711956
• Molar Refractivity: 154.7342 cm^3
• Polarizability: 61.816643 Å^3
• Polar Surface Area: 205.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds