tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O5 — CID 22619005

IUPACtert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1C2C=CC(O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O5/c1-7(14)16-11-9-6-5-8(17-9)10(11)12(15)18-13(2,3)4/h5-6,8-11H,1-4H3
InChIKeyNYIRDNYZEQAUBF-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22619005) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22619005
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1C2C=CC(O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O5/c1-7(14)16-11-9-6-5-8(17-9)10(11)12(15)18-13(2,3)4/h5-6,8-11H,1-4H3
InChIKeyNYIRDNYZEQAUBF-UHFFFAOYSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.21
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 tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22619005) is tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC1C2C=CC(O2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NYIRDNYZEQAUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(14)16-11-9-6-5-8(17-9)10(11)12(15)18-13(2,3)4/h5-6,8-11H,1-4H3.
What are the key properties of tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22619005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).