tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate

C11H16O4 — CID 22618979

IUPACtert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
SMILESCC(C)(C)OC(=O)OC1CC2C=CC1O2
InChIInChI=1S/C11H16O4/c1-11(2,3)15-10(12)14-9-6-7-4-5-8(9)13-7/h4-5,7-9H,6H2,1-3H3
InChIKeyUWHUWGFOUOMPIU-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate

tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate (PubChem CID 22618979) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate.

Molecular Properties

Compound Nametert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
PubChem CID22618979
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
SMILESCC(C)(C)OC(=O)OC1CC2C=CC1O2
InChIInChI=1S/C11H16O4/c1-11(2,3)15-10(12)14-9-6-7-4-5-8(9)13-7/h4-5,7-9H,6H2,1-3H3
InChIKeyUWHUWGFOUOMPIU-UHFFFAOYSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The IUPAC name of tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate (CID 22618979) is tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate.
What is the SMILES notation for tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The canonical SMILES for tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate is CC(C)(C)OC(=O)OC1CC2C=CC1O2.
What is the InChIKey of tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The InChIKey is UWHUWGFOUOMPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2,3)15-10(12)14-9-6-7-4-5-8(9)13-7/h4-5,7-9H,6H2,1-3H3.
What are the key properties of tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate has a molecular weight of 212.24 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate is sourced from PubChem (CID 22618979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).