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

• ChemBase ID: 205478
• Molecular Formular: C22H22O8
• Molecular Mass: 414.40528
• Monoisotopic Mass: 414.13146766
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)cc3c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1
• InChIKey: RHTBSKLRGSELHW-QKYBYQKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-4-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164261388
• PubChem CID: 7091906

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.158346
• LogD (pH = 7.4): 1.1583393
• Log P: 1.1583462
• Molar Refractivity: 114.2678 cm^3
• Polarizability: 41.294773 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