7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol

C6H4O3 — CID 22074252

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol
SMILESOc1c(O)c2ccc1o2
InChIInChI=1S/C6H4O3/c7-5-3-1-2-4(9-3)6(5)8/h1-2,7-8H
InChIKeyUVSWHOIVIMUKOM-UHFFFAOYSA-N
MW124.09 g/mol
LogP1.28
Rot. Bonds

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol

7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol (PubChem CID 22074252) has the molecular formula C6H4O3 and a molecular weight of 124.09 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol
PubChem CID22074252
Molecular FormulaC6H4O3
Molecular Weight124.09 g/mol
Exact Mass124.02
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol
SMILESOc1c(O)c2ccc1o2
InChIInChI=1S/C6H4O3/c7-5-3-1-2-4(9-3)6(5)8/h1-2,7-8H
InChIKeyUVSWHOIVIMUKOM-UHFFFAOYSA-N
XLogP1.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.09
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol (CID 22074252) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol is Oc1c(O)c2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol?
The InChIKey is UVSWHOIVIMUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3/c7-5-3-1-2-4(9-3)6(5)8/h1-2,7-8H.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol has a molecular weight of 124.09 g/mol, XLogP of 1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2,3-diol is sourced from PubChem (CID 22074252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).