dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C14H20O6S — CID 162407768

IUPACdimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2(C)C=CC(C)(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C14H20O6S/c1-12-5-6-13(2,20-12)14(11(17)19-4,21-8-7-15)9(12)10(16)18-3/h5-6,9,15H,7-8H2,1-4H3
InChIKeyXDQHWQWRBBSNEG-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.53
Rot. Bonds5

About dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 162407768) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID162407768
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Namedimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2(C)C=CC(C)(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C14H20O6S/c1-12-5-6-13(2,20-12)14(11(17)19-4,21-8-7-15)9(12)10(16)18-3/h5-6,9,15H,7-8H2,1-4H3
InChIKeyXDQHWQWRBBSNEG-UHFFFAOYSA-N
XLogP0.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407767
Dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407769
3-(3-Ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21133289
2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 134482341
2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 167049019
(7-acetyloxy-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzothiophen-4-yl) acetate
CID 12963265
Dimethyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 15213688
(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57407935
methyl (1S,2S,5S,8S)-5-(1,3-dithian-2-yl)-2-hydroxy-1-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
CID 57407936
dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 57407938
dimethyl (1R,2S,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 57407939
S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate
CID 91758120

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 162407768) is dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2(C)C=CC(C)(O2)C1(SCCO)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is XDQHWQWRBBSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-12-5-6-13(2,20-12)14(11(17)19-4,21-8-7-15)9(12)10(16)18-3/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 162407768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).