[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate

C13H18O8S — CID 10991244

IUPAC[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate
SMILESCC(=O)OC1SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O8S/c1-6(14)18-10-5-22-13(21-9(4)17)12(20-8(3)16)11(10)19-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyJEGLENJOJVLAIW-DAAZQVBGSA-N
MW334.35 g/mol
LogP0.42
Rot. Bonds4

About [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate

[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate (PubChem CID 10991244) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate
PubChem CID10991244
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate
SMILESCC(=O)OC1SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O8S/c1-6(14)18-10-5-22-13(21-9(4)17)12(20-8(3)16)11(10)19-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyJEGLENJOJVLAIW-DAAZQVBGSA-N
XLogP0.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
CID 44568232
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
CID 44568267
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
CID 44568268
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 2825760
Methyl 2,3,4,6-tetra-O-acetyl-alpha-D-thiomannopyranoside
CID 4601087
Ethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10572588

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate (CID 10991244) is [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate is CC(=O)OC1SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate?
The InChIKey is JEGLENJOJVLAIW-DAAZQVBGSA-N. The full InChI is InChI=1S/C13H18O8S/c1-6(14)18-10-5-22-13(21-9(4)17)12(20-8(3)16)11(10)19-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate?
[(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate has a molecular weight of 334.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-4,5,6-triacetyloxythian-3-yl] acetate is sourced from PubChem (CID 10991244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).