1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

• ChemBase ID: 184873
• Molecular Formular: C16H22O8
• Molecular Mass: 342.34108
• Monoisotopic Mass: 342.13146766
• SMILES: [C@@H]1(C(C([C@@H](C(O1)CO)O)O)O)Oc1c(cc(C(=O)CC)cc1)OC
• Canonical SMILES: OCC1O[C@@H](Oc2ccc(cc2OC)C(=O)CC)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C16H22O8/c1-3-9(18)8-4-5-10(11(6-8)22-2)23-16-15(21)14(20)13(19)12(7-17)24-16/h4-6,12-17,19-21H,3,7H2,1-2H3/t12?,13-,14?,15?,16-/m1/s1
• InChIKey: ZLJVCXLTFBUWGK-BLJPBYAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(3-methoxy-4-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

Database IDs

• PubChem SID: 164240783
• PubChem CID: 25088387

CALCULATED PROPERTIES

• Acid pKa: 12.200001
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.49787557
• LogD (pH = 7.4): -0.49788237
• Log P: -0.4978755
• Molar Refractivity: 81.6762 cm^3
• Polarizability: 32.754856 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds