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

C14H20O13S — CID 11102017

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O13S/c1-6(15)23-11-10(5-22-28(19,20)21)27-14(26-9(4)18)13(25-8(3)17)12(11)24-7(2)16/h10-14H,5H2,1-4H3,(H,19,20,21)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFIWXCNOCYHHGNK-RKQHYHRCSA-N
MW428.37 g/mol
LogP-1.11
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate (PubChem CID 11102017) has the molecular formula C14H20O13S and a molecular weight of 428.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
PubChem CID11102017
Molecular FormulaC14H20O13S
Molecular Weight428.37 g/mol
Exact Mass428.06
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O13S/c1-6(15)23-11-10(5-22-28(19,20)21)27-14(26-9(4)18)13(25-8(3)17)12(11)24-7(2)16/h10-14H,5H2,1-4H3,(H,19,20,21)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFIWXCNOCYHHGNK-RKQHYHRCSA-N
XLogP-1.11
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 135014342
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 139063557
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(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
[(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,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[(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
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate (CID 11102017) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate?
The InChIKey is FIWXCNOCYHHGNK-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H20O13S/c1-6(15)23-11-10(5-22-28(19,20)21)27-14(26-9(4)18)13(25-8(3)17)12(11)24-7(2)16/h10-14H,5H2,1-4H3,(H,19,20,21)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate has a molecular weight of 428.37 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11102017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).