5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H8O4 — CID 3412974

IUPAC5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C=CC(O)C2(CO)OC12
InChIInChI=1S/C7H8O4/c8-3-7-5(10)2-1-4(9)6(7)11-7/h1-2,5-6,8,10H,3H2
InChIKeyGAGWCYWDAZARDD-UHFFFAOYSA-N
MW156.14 g/mol
LogP-1.38
Rot. Bonds1

About 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 3412974) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID3412974
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C=CC(O)C2(CO)OC12
InChIInChI=1S/C7H8O4/c8-3-7-5(10)2-1-4(9)6(7)11-7/h1-2,5-6,8,10H,3H2
InChIKeyGAGWCYWDAZARDD-UHFFFAOYSA-N
XLogP-1.38
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 3412974) is 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is O=C1C=CC(O)C2(CO)OC12.
What is the InChIKey of 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GAGWCYWDAZARDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-3-7-5(10)2-1-4(9)6(7)11-7/h1-2,5-6,8,10H,3H2.
What are the key properties of 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 156.14 g/mol, XLogP of -1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 3412974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).