5-(dihydroxymethyl)benzene-1,2,3,4-tetrol

C7H8O6 — CID 173391371

IUPAC5-(dihydroxymethyl)benzene-1,2,3,4-tetrol
SMILESOc1cc(C(O)O)c(O)c(O)c1O
InChIInChI=1S/C7H8O6/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,7-13H
InChIKeyXHEKUFUSURPDML-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.51
Rot. Bonds1

About 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol

5-(dihydroxymethyl)benzene-1,2,3,4-tetrol (PubChem CID 173391371) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-(dihydroxymethyl)benzene-1,2,3,4-tetrol
PubChem CID173391371
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name5-(dihydroxymethyl)benzene-1,2,3,4-tetrol
SMILESOc1cc(C(O)O)c(O)c(O)c1O
InChIInChI=1S/C7H8O6/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,7-13H
InChIKeyXHEKUFUSURPDML-UHFFFAOYSA-N
XLogP-0.51
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol?
The IUPAC name of 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol (CID 173391371) is 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol.
What is the SMILES notation for 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol?
The canonical SMILES for 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol is Oc1cc(C(O)O)c(O)c(O)c1O.
What is the InChIKey of 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol?
The InChIKey is XHEKUFUSURPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,7-13H.
What are the key properties of 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol?
5-(dihydroxymethyl)benzene-1,2,3,4-tetrol has a molecular weight of 188.13 g/mol, XLogP of -0.51, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)benzene-1,2,3,4-tetrol is sourced from PubChem (CID 173391371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).