3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate

C14H20O5 — CID 134344506

IUPAC3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20O5/c1-5-17-12(16)14-7-6-10(18-14)9(8-14)11(15)19-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyKAHGLOJJQDPWLM-RBZYPMLTSA-N
MW268.31 g/mol
LogP1.60
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate (PubChem CID 134344506) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
PubChem CID134344506
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20O5/c1-5-17-12(16)14-7-6-10(18-14)9(8-14)11(15)19-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyKAHGLOJJQDPWLM-RBZYPMLTSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.60
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 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate (CID 134344506) is 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate is CCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC(C)(C)C)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The InChIKey is KAHGLOJJQDPWLM-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-17-12(16)14-7-6-10(18-14)9(8-14)11(15)19-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+,14-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate is sourced from PubChem (CID 134344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).