ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

C17H26O3 — CID 11065786

IUPACethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3CC(C)(C)C[C@]3(C=C1OCC)C2
InChIInChI=1S/C17H26O3/c1-5-19-13-9-16-10-15(3,4)7-12(16)8-17(13,11-16)14(18)20-6-2/h9,12H,5-8,10-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyCCUYRGKGZACQPR-JCURWCKSSA-N
MW278.39 g/mol
LogP3.69
Rot. Bonds4

About ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (PubChem CID 11065786) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
PubChem CID11065786
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3CC(C)(C)C[C@]3(C=C1OCC)C2
InChIInChI=1S/C17H26O3/c1-5-19-13-9-16-10-15(3,4)7-12(16)8-17(13,11-16)14(18)20-6-2/h9,12H,5-8,10-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyCCUYRGKGZACQPR-JCURWCKSSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The IUPAC name of ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (CID 11065786) is ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is CCOC(=O)[C@@]12C[C@@H]3CC(C)(C)C[C@]3(C=C1OCC)C2.
What is the InChIKey of ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The InChIKey is CCUYRGKGZACQPR-JCURWCKSSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-19-13-9-16-10-15(3,4)7-12(16)8-17(13,11-16)14(18)20-6-2/h9,12H,5-8,10-11H2,1-4H3/t12-,16+,17+/m0/s1.
What are the key properties of ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,7R)-8-ethoxy-3,3-dimethyltricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is sourced from PubChem (CID 11065786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).