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

C14H18O5S2 — CID 57407936

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@]2(C)C(=O)O[C@@]1(C1SCCCS1)C=C[C@@H]2O
InChIInChI=1S/C14H18O5S2/c1-13-8(15)4-5-14(19-11(13)17,9(13)10(16)18-2)12-20-6-3-7-21-12/h4-5,8-9,12,15H,3,6-7H2,1-2H3/t8-,9-,13+,14-/m0/s1
InChIKeyWIWKFOPIEGLELO-AWRWRYAPSA-N
MW330.43 g/mol
LogP1.20
Rot. Bonds2

About 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

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 (PubChem CID 57407936) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID57407936
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@]2(C)C(=O)O[C@@]1(C1SCCCS1)C=C[C@@H]2O
InChIInChI=1S/C14H18O5S2/c1-13-8(15)4-5-14(19-11(13)17,9(13)10(16)18-2)12-20-6-3-7-21-12/h4-5,8-9,12,15H,3,6-7H2,1-2H3/t8-,9-,13+,14-/m0/s1
InChIKeyWIWKFOPIEGLELO-AWRWRYAPSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@]2(C)C(=O)O[C@@]1(C1SCCCS1)C=C[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is WIWKFOPIEGLELO-AWRWRYAPSA-N. The full InChI is InChI=1S/C14H18O5S2/c1-13-8(15)4-5-14(19-11(13)17,9(13)10(16)18-2)12-20-6-3-7-21-12/h4-5,8-9,12,15H,3,6-7H2,1-2H3/t8-,9-,13+,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.43 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57407936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).