acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C9H12O6 — CID 44584321

IUPACacetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=O)O.O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C7H8O4.C2H4O2/c8-2-3-1-4(9)6-7(11-6)5(3)10;1-2(3)4/h1,4,6-9H,2H2;1H3,(H,3,4)/t4-,6-,7+;/m1./s1
InChIKeyGPCPCQCABXPDQJ-ZWKSQQCZSA-N
MW216.19 g/mol
LogP-1.29
Rot. Bonds1

About acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 44584321) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Nameacetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID44584321
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Nameacetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=O)O.O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C7H8O4.C2H4O2/c8-2-3-1-4(9)6-7(11-6)5(3)10;1-2(3)4/h1,4,6-9H,2H2;1H3,(H,3,4)/t4-,6-,7+;/m1./s1
InChIKeyGPCPCQCABXPDQJ-ZWKSQQCZSA-N
XLogP-1.29
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 44584321) is acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(=O)O.O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12.
What is the InChIKey of acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GPCPCQCABXPDQJ-ZWKSQQCZSA-N. The full InChI is InChI=1S/C7H8O4.C2H4O2/c8-2-3-1-4(9)6-7(11-6)5(3)10;1-2(3)4/h1,4,6-9H,2H2;1H3,(H,3,4)/t4-,6-,7+;/m1./s1.
What are the key properties of acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 216.19 g/mol, XLogP of -1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 44584321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).