methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C14H20O5S — CID 11141116

IUPACmethyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCS[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O5S/c1-5-20-11-7-10-8(13(16)17-2)6-9(11)12(15)14(10,18-3)19-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyPQHPZKUWLNOTOW-GMTAPVOTSA-N
MW300.38 g/mol
LogP1.42
Rot. Bonds5

About methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 11141116) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID11141116
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namemethyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCS[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O5S/c1-5-20-11-7-10-8(13(16)17-2)6-9(11)12(15)14(10,18-3)19-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyPQHPZKUWLNOTOW-GMTAPVOTSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425725
methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 15425726
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472
methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
CID 100946159
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 23260127
methyl 3-propylcyclopropene-1-carboxylate
CID 23457985
methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101401923
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401932

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 11141116) is methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is CCS[C@@H]1C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is PQHPZKUWLNOTOW-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-20-11-7-10-8(13(16)17-2)6-9(11)12(15)14(10,18-3)19-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11141116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).