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

C15H20O5S2 — CID 57407938

IUPACdimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@](C)(C(=O)OC)[C@@H]2C=C[C@@]1(C1SCCCS1)O2
InChIInChI=1S/C15H20O5S2/c1-14(12(17)19-3)9-5-6-15(20-9,10(14)11(16)18-2)13-21-7-4-8-22-13/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10+,14+,15+/m0/s1
InChIKeyFWFFVCSXRQBGOU-UNNXFLIFSA-N
MW344.45 g/mol
LogP1.86
Rot. Bonds3

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

dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 57407938) has the molecular formula C15H20O5S2 and a molecular weight of 344.45 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID57407938
Molecular FormulaC15H20O5S2
Molecular Weight344.45 g/mol
Exact Mass344.08
IUPAC Namedimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@](C)(C(=O)OC)[C@@H]2C=C[C@@]1(C1SCCCS1)O2
InChIInChI=1S/C15H20O5S2/c1-14(12(17)19-3)9-5-6-15(20-9,10(14)11(16)18-2)13-21-7-4-8-22-13/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10+,14+,15+/m0/s1
InChIKeyFWFFVCSXRQBGOU-UNNXFLIFSA-N
XLogP1.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
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,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 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) is dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@](C)(C(=O)OC)[C@@H]2C=C[C@@]1(C1SCCCS1)O2.
What is the InChIKey of dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is FWFFVCSXRQBGOU-UNNXFLIFSA-N. The full InChI is InChI=1S/C15H20O5S2/c1-14(12(17)19-3)9-5-6-15(20-9,10(14)11(16)18-2)13-21-7-4-8-22-13/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10+,14+,15+/m0/s1.
What are the key properties of dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 57407938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).