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

• ChemBase ID: 205689
• Molecular Formular: C18H22O8
• Molecular Mass: 366.36248
• Monoisotopic Mass: 366.13146766
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O[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](Oc2ccc3c(c2C)oc(=O)c(c3C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-7-8(2)17(23)26-16-9(3)11(5-4-10(7)16)24-18-15(22)14(21)13(20)12(6-19)25-18/h4-5,12-15,18-22H,6H2,1-3H3/t12-,13-,14+,15-,18-/m1/s1
• InChIKey: JJNVLOOPWAFBDM-VPKNTQAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261599
• PubChem CID: 7092535

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• 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: 35.45285 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