methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

C13H20O4 — CID 56945711

IUPACmethyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESC=C[C@]12CCC[C@](OCC)(C[C@H]1C(=O)OC)O2
InChIInChI=1S/C13H20O4/c1-4-12-7-6-8-13(17-12,16-5-2)9-10(12)11(14)15-3/h4,10H,1,5-9H2,2-3H3/t10-,12-,13+/m0/s1
InChIKeyLJFZCVSBYQHWQG-WCFLWFBJSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds4

About methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 56945711) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID56945711
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESC=C[C@]12CCC[C@](OCC)(C[C@H]1C(=O)OC)O2
InChIInChI=1S/C13H20O4/c1-4-12-7-6-8-13(17-12,16-5-2)9-10(12)11(14)15-3/h4,10H,1,5-9H2,2-3H3/t10-,12-,13+/m0/s1
InChIKeyLJFZCVSBYQHWQG-WCFLWFBJSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021112
methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
CID 11021383
methyl (2R,3S,3aS,6aS)-spiro[3,3a,4,6a-tetrahydrocyclopenta[b]furan-2,2'-oxane]-3-carboxylate
CID 101989096

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (CID 56945711) is methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is C=C[C@]12CCC[C@](OCC)(C[C@H]1C(=O)OC)O2.
What is the InChIKey of methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is LJFZCVSBYQHWQG-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-12-7-6-8-13(17-12,16-5-2)9-10(12)11(14)15-3/h4,10H,1,5-9H2,2-3H3/t10-,12-,13+/m0/s1.
What are the key properties of methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 56945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).