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

C14H20O8S — CID 23258614

IUPAC[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]([C@H](C)SC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O8S/c1-6(23-10(5)18)11-12(19-7(2)15)13(20-8(3)16)14(22-11)21-9(4)17/h6,11-14H,1-5H3/t6-,11+,12+,13-,14-/m0/s1
InChIKeyZAVYUNNHGKIIRX-CSHNMWLISA-N
MW348.37 g/mol
LogP0.81
Rot. Bonds5

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

[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate (PubChem CID 23258614) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
PubChem CID23258614
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]([C@H](C)SC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O8S/c1-6(23-10(5)18)11-12(19-7(2)15)13(20-8(3)16)14(22-11)21-9(4)17/h6,11-14H,1-5H3/t6-,11+,12+,13-,14-/m0/s1
InChIKeyZAVYUNNHGKIIRX-CSHNMWLISA-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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate (CID 23258614) is [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1O[C@H]([C@H](C)SC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate?
The InChIKey is ZAVYUNNHGKIIRX-CSHNMWLISA-N. The full InChI is InChI=1S/C14H20O8S/c1-6(23-10(5)18)11-12(19-7(2)15)13(20-8(3)16)14(22-11)21-9(4)17/h6,11-14H,1-5H3/t6-,11+,12+,13-,14-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate?
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-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,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 23258614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).