ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3 — CID 11159545

IUPACethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O3/c1-2-11-9(10)7-5-6-3-4-8(7)12-6/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyATUZCCJUSJYINN-PRJMDXOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds2

About ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11159545) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11159545
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O3/c1-2-11-9(10)7-5-6-3-4-8(7)12-6/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyATUZCCJUSJYINN-PRJMDXOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
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

butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 69022087
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6501018
ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 10899289
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918607
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11159545) is ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATUZCCJUSJYINN-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9(10)7-5-6-3-4-8(7)12-6/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11159545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).