[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H18O6 — CID 155012001

IUPAC[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2O)OC1CCCO1
InChIInChI=1S/C14H18O6/c15-11(20-12-2-1-5-18-12)7-19-14(17)10-6-8-3-4-9(10)13(8)16/h3-4,8-10,12-13,16H,1-2,5-7H2
InChIKeyFKTNFLKSGRUHGX-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.39
Rot. Bonds4

About [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012001) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012001
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2O)OC1CCCO1
InChIInChI=1S/C14H18O6/c15-11(20-12-2-1-5-18-12)7-19-14(17)10-6-8-3-4-9(10)13(8)16/h3-4,8-10,12-13,16H,1-2,5-7H2
InChIKeyFKTNFLKSGRUHGX-UHFFFAOYSA-N
XLogP0.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012001) is [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2O)OC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FKTNFLKSGRUHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c15-11(20-12-2-1-5-18-12)7-19-14(17)10-6-8-3-4-9(10)13(8)16/h3-4,8-10,12-13,16H,1-2,5-7H2.
What are the key properties of [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).