[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate

C16H22O10S — CID 134938307

IUPAC[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O10S/c1-7(17)22-13-12(6-27-11(5)21)26-16(25-10(4)20)15(24-9(3)19)14(13)23-8(2)18/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyBTEKCGJCPLXBRE-CWVYHPPDSA-N
MW406.41 g/mol
LogP0.35
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate (PubChem CID 134938307) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate
PubChem CID134938307
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O10S/c1-7(17)22-13-12(6-27-11(5)21)26-16(25-10(4)20)15(24-9(3)19)14(13)23-8(2)18/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyBTEKCGJCPLXBRE-CWVYHPPDSA-N
XLogP0.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
Sodium 2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]propanoate
CID 44287633
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]butanoate
CID 90664043
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
CID 90664104
pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 90664116
1-Thio-beta-D-glucose pentaacetate
CID 112967

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate (CID 134938307) is [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate?
The InChIKey is BTEKCGJCPLXBRE-CWVYHPPDSA-N. The full InChI is InChI=1S/C16H22O10S/c1-7(17)22-13-12(6-27-11(5)21)26-16(25-10(4)20)15(24-9(3)19)14(13)23-8(2)18/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate has a molecular weight of 406.41 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate is sourced from PubChem (CID 134938307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).