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

C13H18O6S — CID 162407769

IUPACdimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2(C)C=CC(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyHZRGELOAVMGAHV-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.14
Rot. Bonds5

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

dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 162407769) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID162407769
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Namedimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2(C)C=CC(O2)C1(SCCO)C(=O)OC
InChIInChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyHZRGELOAVMGAHV-UHFFFAOYSA-N
XLogP0.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.14
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)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407767
Dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407768
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
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686266
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686267
3-(3-Ethyl-1-hydroxypentan-3-yl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21133289
1-Methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 21701043
3-(4-Hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084466
3-(3-Hydroxy-2,2-dimethylpropoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084486
3-Butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 162407769) is dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2(C)C=CC(O2)C1(SCCO)C(=O)OC.
What is the InChIKey of dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is HZRGELOAVMGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 162407769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).