methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-2-carboxylate

• ChemBase ID: 193658
• Molecular Formular: C25H24O12
• Molecular Mass: 516.45086
• Monoisotopic Mass: 516.12677621
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H24O12/c1-32-24(31)23-18(11-2-5-14-16(8-11)34-7-6-33-14)19(27)13-4-3-12(9-15(13)36-23)35-25-22(30)21(29)20(28)17(10-26)37-25/h2-5,8-9,17,20-22,25-26,28-30H,6-7,10H2,1H3/t17-,20-,21-,22-,25-/m1/s1
• InChIKey: MKOFDBDBDHCQCO-MBICXCLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249568
• PubChem CID: 16398158

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 0.28592128
• LogD (pH = 7.4): 0.28591448
• Log P: 0.28592137
• Molar Refractivity: 122.8973 cm^3
• Polarizability: 48.44392 Å^3
• Polar Surface Area: 170.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds