2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C12H16O6 — CID 20615421

IUPAC2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCOC(=O)C1CO1)C1CCC2OC2C1
InChIInChI=1S/C12H16O6/c13-11(7-1-2-8-9(5-7)18-8)15-3-4-16-12(14)10-6-17-10/h7-10H,1-6H2
InChIKeyGJCLFLOYQVTJGC-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.04
Rot. Bonds5

About 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20615421) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20615421
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCOC(=O)C1CO1)C1CCC2OC2C1
InChIInChI=1S/C12H16O6/c13-11(7-1-2-8-9(5-7)18-8)15-3-4-16-12(14)10-6-17-10/h7-10H,1-6H2
InChIKeyGJCLFLOYQVTJGC-UHFFFAOYSA-N
XLogP0.04
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20615421) is 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCCOC(=O)C1CO1)C1CCC2OC2C1.
What is the InChIKey of 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GJCLFLOYQVTJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c13-11(7-1-2-8-9(5-7)18-8)15-3-4-16-12(14)10-6-17-10/h7-10H,1-6H2.
What are the key properties of 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20615421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).