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

C12H16O6S — CID 102487799

IUPACdimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@]1(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/t7-,8+,9-,12+/m0/s1
InChIKeyUWBHZQOZYTVMDA-KIKITERTSA-N
MW288.32 g/mol
LogP-0.25
Rot. Bonds5

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

dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102487799) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102487799
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Namedimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@]1(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/t7-,8+,9-,12+/m0/s1
InChIKeyUWBHZQOZYTVMDA-KIKITERTSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102487799) is dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@]1(SCCO)C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is UWBHZQOZYTVMDA-KIKITERTSA-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/t7-,8+,9-,12+/m0/s1.
What are the key properties of dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4S)-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 (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).