diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate

C14H20O7S — CID 11110371

IUPACdiethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O7S/c1-3-18-12(16)10-11(13(17)19-4-2)21-14(20-10)8-7-22-6-5-9(8)15/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyTZGFUTKDBIEYCD-FBIMIBRVSA-N
MW332.37 g/mol
LogP0.54
Rot. Bonds5

About diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 11110371) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID11110371
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Namediethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O7S/c1-3-18-12(16)10-11(13(17)19-4-2)21-14(20-10)8-7-22-6-5-9(8)15/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyTZGFUTKDBIEYCD-FBIMIBRVSA-N
XLogP0.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (CID 11110371) is diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is TZGFUTKDBIEYCD-FBIMIBRVSA-N. The full InChI is InChI=1S/C14H20O7S/c1-3-18-12(16)10-11(13(17)19-4-2)21-14(20-10)8-7-22-6-5-9(8)15/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 332.37 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 11110371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).