5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane

C16H20O9 — CID 23615757

IUPAC5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
SMILESCOC.OCc1cc(O)c(O)c(O)c1-c1c(CO)cc(O)c(O)c1O
InChIInChI=1S/C14H14O8.C2H6O/c15-3-5-1-7(17)11(19)13(21)9(5)10-6(4-16)2-8(18)12(20)14(10)22;1-3-2/h1-2,15-22H,3-4H2;1-2H3
InChIKeyWDRROOXWPQZRDF-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.83
Rot. Bonds3

About 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane

5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane (PubChem CID 23615757) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
PubChem CID23615757
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
SMILESCOC.OCc1cc(O)c(O)c(O)c1-c1c(CO)cc(O)c(O)c1O
InChIInChI=1S/C14H14O8.C2H6O/c15-3-5-1-7(17)11(19)13(21)9(5)10-6(4-16)2-8(18)12(20)14(10)22;1-3-2/h1-2,15-22H,3-4H2;1-2H3
InChIKeyWDRROOXWPQZRDF-UHFFFAOYSA-N
XLogP0.83
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 50.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane?
The IUPAC name of 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane (CID 23615757) is 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane.
What is the SMILES notation for 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane?
The canonical SMILES for 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane is COC.OCc1cc(O)c(O)c(O)c1-c1c(CO)cc(O)c(O)c1O.
What is the InChIKey of 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane?
The InChIKey is WDRROOXWPQZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O8.C2H6O/c15-3-5-1-7(17)11(19)13(21)9(5)10-6(4-16)2-8(18)12(20)14(10)22;1-3-2/h1-2,15-22H,3-4H2;1-2H3.
What are the key properties of 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane?
5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane has a molecular weight of 356.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane is sourced from PubChem (CID 23615757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).