ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

C10H14O3 — CID 10899289

IUPACethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H14O3/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyZTDMRFGBGCCHCT-VGMNWLOBSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds2

About ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 10899289) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID10899289
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H14O3/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyZTDMRFGBGCCHCT-VGMNWLOBSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101100515
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
CID 131848895
CID 131848895
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl (2R,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10103604
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20525128
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 10899289) is ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)[C@H]1O[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is ZTDMRFGBGCCHCT-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 10899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).