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

C16H22O10S — CID 14331049

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

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

[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate (PubChem CID 14331049) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate
PubChem CID14331049
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1SC(C)=O
InChIInChI=1S/C16H22O10S/c1-7(17)22-6-12-15(27-11(5)21)13(23-8(2)18)14(24-9(3)19)16(26-12)25-10(4)20/h12-16H,6H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyAITRPFYRUORORI-SUJAAXHWSA-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'}

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 10619645
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
CID 23240246
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate (CID 14331049) is [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1SC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is AITRPFYRUORORI-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H22O10S/c1-7(17)22-6-12-15(27-11(5)21)13(23-8(2)18)14(24-9(3)19)16(26-12)25-10(4)20/h12-16H,6H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl 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 [(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 14331049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).