[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O5 — CID 58734494

IUPAC[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1
InChIInChI=1S/C20H28O5/c1-13(21)23-12-16-6-7-18(24-16)20(8-2-3-9-20)25-19(22)17-11-14-4-5-15(17)10-14/h4-5,14-18H,2-3,6-12H2,1H3
InChIKeyMLQDTCCEPOFKQM-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.17
Rot. Bonds5

About [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58734494) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58734494
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1
InChIInChI=1S/C20H28O5/c1-13(21)23-12-16-6-7-18(24-16)20(8-2-3-9-20)25-19(22)17-11-14-4-5-15(17)10-14/h4-5,14-18H,2-3,6-12H2,1H3
InChIKeyMLQDTCCEPOFKQM-UHFFFAOYSA-N
XLogP3.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58734494) is [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1.
What is the InChIKey of [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MLQDTCCEPOFKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(21)23-12-16-6-7-18(24-16)20(8-2-3-9-20)25-19(22)17-11-14-4-5-15(17)10-14/h4-5,14-18H,2-3,6-12H2,1H3.
What are the key properties of [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetyloxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58734494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).