3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid

C11H12O6 — CID 174610061

IUPAC3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid
SMILESO=C(OCC1CO1)C1CCC2=C(O2)C1C(=O)O
InChIInChI=1S/C11H12O6/c12-10(13)8-6(1-2-7-9(8)17-7)11(14)16-4-5-3-15-5/h5-6,8H,1-4H2,(H,12,13)
InChIKeyFXPZLNSACPAVLQ-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.28
Rot. Bonds4

About 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid

3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid (PubChem CID 174610061) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid
PubChem CID174610061
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid
SMILESO=C(OCC1CO1)C1CCC2=C(O2)C1C(=O)O
InChIInChI=1S/C11H12O6/c12-10(13)8-6(1-2-7-9(8)17-7)11(14)16-4-5-3-15-5/h5-6,8H,1-4H2,(H,12,13)
InChIKeyFXPZLNSACPAVLQ-UHFFFAOYSA-N
XLogP0.28
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid with MolForge

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Related Compounds

bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid
CID 174864360
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
oxiran-2-ylmethyl 2-[3-(oxiran-2-yl)propanoyl]cyclohexane-1-carboxylate
CID 89411079
[(2S)-oxiran-2-yl]methyl 2-[2-[[(2R)-oxiran-2-yl]methoxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 174137940
6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
CID 159063691
5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
CID 151273172
bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate
CID 94864447
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid?
The IUPAC name of 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid (CID 174610061) is 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid.
What is the SMILES notation for 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid?
The canonical SMILES for 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid is O=C(OCC1CO1)C1CCC2=C(O2)C1C(=O)O.
What is the InChIKey of 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid?
The InChIKey is FXPZLNSACPAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-10(13)8-6(1-2-7-9(8)17-7)11(14)16-4-5-3-15-5/h5-6,8H,1-4H2,(H,12,13).
What are the key properties of 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid?
3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid is sourced from PubChem (CID 174610061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).