[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate

C10H16O6S — CID 10587688

IUPAC[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C10H16O6S/c1-6(12)15-5-10(17-8(3)14)9(4-11)16-7(2)13/h9-11H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyLSFKCSAHUHBEAY-NXEZZACHSA-N
MW264.30 g/mol
LogP0.12
Rot. Bonds6

About [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate

[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate (PubChem CID 10587688) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate
PubChem CID10587688
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C10H16O6S/c1-6(12)15-5-10(17-8(3)14)9(4-11)16-7(2)13/h9-11H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyLSFKCSAHUHBEAY-NXEZZACHSA-N
XLogP0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate (CID 10587688) is [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate is CC(=O)OC[C@@H](SC(C)=O)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate?
The InChIKey is LSFKCSAHUHBEAY-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16O6S/c1-6(12)15-5-10(17-8(3)14)9(4-11)16-7(2)13/h9-11H,4-5H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate?
[(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate has a molecular weight of 264.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-2-acetylsulfanyl-4-hydroxybutyl] acetate is sourced from PubChem (CID 10587688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).