[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate

C14H20O8S — CID 14602780

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)S[C@H]1[C@@H](C)OC(C)=O
InChIInChI=1S/C14H20O8S/c1-6(19-7(2)15)13-11(20-8(3)16)12(21-9(4)17)14(23-13)22-10(5)18/h6,11-14H,1-5H3/t6-,11-,12-,13+,14+/m1/s1
InChIKeyBQZUWQBZPQPNQT-RNECFURXSA-N
MW348.37 g/mol
LogP0.81
Rot. Bonds5

About [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate

[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate (PubChem CID 14602780) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate
PubChem CID14602780
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)S[C@H]1[C@@H](C)OC(C)=O
InChIInChI=1S/C14H20O8S/c1-6(19-7(2)15)13-11(20-8(3)16)12(21-9(4)17)14(23-13)22-10(5)18/h6,11-14H,1-5H3/t6-,11-,12-,13+,14+/m1/s1
InChIKeyBQZUWQBZPQPNQT-RNECFURXSA-N
XLogP0.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.81
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

[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
CID 124541593
[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
CID 14290524
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
1-cyclopentylethyl acetate
CID 12705472
[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
1-cyclopenta-2,4-dien-1-ylethyl acetate
CID 12658220
[(2S,3R,4S)-2-[(1R)-1-acetyloxyethyl]-4-methoxyoxolan-3-yl] acetate
CID 6428079
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
1-(1,4-dithian-2-yl)ethyl acetate
CID 174451330
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]ethyl] acetate
CID 146167866

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate (CID 14602780) is [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)S[C@H]1[C@@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate?
The InChIKey is BQZUWQBZPQPNQT-RNECFURXSA-N. The full InChI is InChI=1S/C14H20O8S/c1-6(19-7(2)15)13-11(20-8(3)16)12(21-9(4)17)14(23-13)22-10(5)18/h6,11-14H,1-5H3/t6-,11-,12-,13+,14+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate has a molecular weight of 348.37 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate is sourced from PubChem (CID 14602780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).