3,4,7-trimethyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 205188
• Molecular Formular: C18H22O8
• Molecular Mass: 366.36248
• Monoisotopic Mass: 366.13146766
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c(C)c(c(=O)o3)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-7-4-10-13(8(2)9(3)17(23)24-10)11(5-7)25-18-16(22)15(21)14(20)12(6-19)26-18/h4-5,12,14-16,18-22H,6H2,1-3H3/t12-,14-,15+,16-,18-/m1/s1
• InChIKey: GFGYLDPNRXIKLG-AEWXESQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 3,4,7-trimethyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164261098
• PubChem CID: 7091830

CALCULATED PROPERTIES

• Acid pKa: 12.200111
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.42009258
• LogD (pH = 7.4): 0.42008582
• Log P: 0.42009267
• Molar Refractivity: 89.3542 cm^3
• Polarizability: 35.452896 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds