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

• ChemBase ID: 203027
• Molecular Formular: C18H22O8
• Molecular Mass: 366.36248
• Monoisotopic Mass: 366.13146766
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-2-3-9-6-14(20)25-12-7-10(4-5-11(9)12)24-18-17(23)16(22)15(21)13(8-19)26-18/h4-7,13,15-19,21-23H,2-3,8H2,1H3/t13-,15-,16+,17-,18-/m1/s1
• InChIKey: IGYUYWDDVAWVPJ-SOVHRIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258937
• PubChem CID: 7091322

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.40025803
• LogD (pH = 7.4): 0.40025127
• Log P: 0.40025812
• Molar Refractivity: 89.1579 cm^3
• Polarizability: 35.523537 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds