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

C12H16O6S — CID 162407767

IUPACdimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C12H16O6S/c1-16-10(14)9-7-3-4-8(18-7)12(9,11(15)17-2)19-6-5-13/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyUWBHZQOZYTVMDA-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.25
Rot. Bonds5

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

dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 162407767) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID162407767
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Namedimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C12H16O6S/c1-16-10(14)9-7-3-4-8(18-7)12(9,11(15)17-2)19-6-5-13/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyUWBHZQOZYTVMDA-UHFFFAOYSA-N
XLogP-0.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407768
Dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407769
2-[2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid
CID 20649908
2-[2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid
CID 20649912
3-Butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20649972
S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate
CID 20649983
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686266
3-(3-Ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21133289
3-(4-Hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084466
3-[2-Ethyl-2-(hydroxymethyl)butoxy]carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084484
3-(3-Hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084486
3-[2,2-Bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518091

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 162407767) is dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(O2)C1(SCCO)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is UWBHZQOZYTVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-16-10(14)9-7-3-4-8(18-7)12(9,11(15)17-2)19-6-5-13/h3-4,7-9,13H,5-6H2,1-2H3.
What are the key properties of dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 288.32 g/mol, XLogP of -0.25, 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)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 162407767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).