methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C15H14O5 — CID 23379220

IUPACmethyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OC(=O)c2ccccc2)C2OC2C1
InChIInChI=1S/C15H14O5/c1-18-14(16)10-7-11-13(19-11)12(8-10)20-15(17)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3
InChIKeyLDKOLKXHSCZLND-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.48
Rot. Bonds3

About methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 23379220) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID23379220
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Namemethyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OC(=O)c2ccccc2)C2OC2C1
InChIInChI=1S/C15H14O5/c1-18-14(16)10-7-11-13(19-11)12(8-10)20-15(17)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3
InChIKeyLDKOLKXHSCZLND-UHFFFAOYSA-N
XLogP1.48
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 66524789
[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
CID 70020199
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
CID 101412436
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 23379220) is methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is COC(=O)C1=CC(OC(=O)c2ccccc2)C2OC2C1.
What is the InChIKey of methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is LDKOLKXHSCZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-18-14(16)10-7-11-13(19-11)12(8-10)20-15(17)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3.
What are the key properties of methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 274.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 23379220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).