tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C9H16O6S — CID 118529940

IUPACtert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O6S/c1-5-6-7(15-16(11,12)14-6)8(10)13-9(2,3)4/h6-7H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeySUCCXSIKOLEFTA-NKWVEPMBSA-N
MW252.29 g/mol
LogP0.77
Rot. Bonds2

About tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 118529940) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID118529940
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Nametert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O6S/c1-5-6-7(15-16(11,12)14-6)8(10)13-9(2,3)4/h6-7H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeySUCCXSIKOLEFTA-NKWVEPMBSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 118529940) is tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is CC[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is SUCCXSIKOLEFTA-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16O6S/c1-5-6-7(15-16(11,12)14-6)8(10)13-9(2,3)4/h6-7H,5H2,1-4H3/t6-,7+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-ethyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 118529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).