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

C16H22O10S — CID 44605880

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate
SMILESCCSC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O10S/c1-6-27-15(21)13-11(22-7(2)17)12(23-8(3)18)14(24-9(4)19)16(26-13)25-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1
InChIKeyANZAJYKMDSHKEC-GRYWWWGRSA-N
MW406.41 g/mol
LogP0.35
Rot. Bonds6

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate (PubChem CID 44605880) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate
PubChem CID44605880
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate
SMILESCCSC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O10S/c1-6-27-15(21)13-11(22-7(2)17)12(23-8(3)18)14(24-9(4)19)16(26-13)25-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1
InChIKeyANZAJYKMDSHKEC-GRYWWWGRSA-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,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71719038
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 137631573
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 137646008
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 11016441
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 118722460
methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
CID 162888423

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate (CID 44605880) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate is CCSC(=O)[C@H]1O[C@@H](OC(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,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate?
The InChIKey is ANZAJYKMDSHKEC-GRYWWWGRSA-N. The full InChI is InChI=1S/C16H22O10S/c1-6-27-15(21)13-11(22-7(2)17)12(23-8(3)18)14(24-9(4)19)16(26-13)25-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-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,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate is sourced from PubChem (CID 44605880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).