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

• ChemBase ID: 203400
• 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)Oc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c(CC)cc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-3-9-6-13(20)24-10-4-8(2)5-11(14(9)10)25-18-17(23)16(22)15(21)12(7-19)26-18/h4-6,12,15-19,21-23H,3,7H2,1-2H3/t12-,15-,16+,17-,18-/m1/s1
• InChIKey: HEGJAFKWWWQSLT-SOGIYBJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259310
• PubChem CID: 7091456

CALCULATED PROPERTIES

• Acid pKa: 12.200111
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.4691108
• LogD (pH = 7.4): 0.469104
• Log P: 0.46911085
• Molar Refractivity: 89.5981 cm^3
• Polarizability: 35.45301 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds