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

• ChemBase ID: 183962
• Molecular Formular: C21H30O14
• Molecular Mass: 506.4545
• Monoisotopic Mass: 506.16355564
• SMILES: C1(C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)Oc1c(c(cc(c1)OC)O)C(=O)C
• Canonical SMILES: OCC1OC(OCC2OC(Oc3cc(OC)cc(c3C(=O)C)O)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H30O14/c1-7(23)13-9(24)3-8(31-2)4-10(13)33-21-19(30)17(28)15(26)12(35-21)6-32-20-18(29)16(27)14(25)11(5-22)34-20/h3-4,11-12,14-22,24-30H,5-6H2,1-2H3
• InChIKey: YCEAKPBEZWCNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239872
• PubChem CID: 3809033

CALCULATED PROPERTIES

• Acid pKa: 10.075509
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -2.6228237
• LogD (pH = 7.4): -2.623721
• Log P: -2.6228123
• Molar Refractivity: 111.4435 cm^3
• Polarizability: 45.412556 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds