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

C21H26O11S — CID 14015827

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O11S/c1-12(22)28-10-17-19(29-13(2)23)21(31-15(4)25)20(30-14(3)24)18(32-17)11-33(26,27)16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m1/s1
InChIKeyOEIKDFNWMZYAIZ-TXVWBRJLSA-N
MW486.50 g/mol
LogP0.59
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate (PubChem CID 14015827) has the molecular formula C21H26O11S and a molecular weight of 486.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate
PubChem CID14015827
Molecular FormulaC21H26O11S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O11S/c1-12(22)28-10-17-19(29-13(2)23)21(31-15(4)25)20(30-14(3)24)18(32-17)11-33(26,27)16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m1/s1
InChIKeyOEIKDFNWMZYAIZ-TXVWBRJLSA-N
XLogP0.59
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)selanyloxan-2-yl]methyl acetate
CID 172440276
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172455754
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172461589
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-(4-sulfamoylphenyl)sulfanyloxan-3-yl] acetate
CID 172462228
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172465567
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172468272
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)selanyloxan-2-yl]methyl acetate
CID 172470319
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate (CID 14015827) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate?
The InChIKey is OEIKDFNWMZYAIZ-TXVWBRJLSA-N. The full InChI is InChI=1S/C21H26O11S/c1-12(22)28-10-17-19(29-13(2)23)21(31-15(4)25)20(30-14(3)24)18(32-17)11-33(26,27)16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate has a molecular weight of 486.50 g/mol, XLogP of 0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14015827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).