[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C21H27NO11S — CID 92842595

IUPAC[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO11S/c1-11-6-8-16(9-7-11)34(27,28)29-10-17-19(30-13(3)24)20(31-14(4)25)18(22-12(2)23)21(33-17)32-15(5)26/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21+/m0/s1
InChIKeyGTYAFZSUNIIJHW-SRHPJPHMSA-N
MW501.51 g/mol
LogP0.36
Rot. Bonds8

About [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 92842595) has the molecular formula C21H27NO11S and a molecular weight of 501.51 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID92842595
Molecular FormulaC21H27NO11S
Molecular Weight501.51 g/mol
Exact Mass501.13
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO11S/c1-11-6-8-16(9-7-11)34(27,28)29-10-17-19(30-13(3)24)20(31-14(4)25)18(22-12(2)23)21(33-17)32-15(5)26/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21+/m0/s1
InChIKeyGTYAFZSUNIIJHW-SRHPJPHMSA-N
XLogP0.36
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 92842595) is [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is GTYAFZSUNIIJHW-SRHPJPHMSA-N. The full InChI is InChI=1S/C21H27NO11S/c1-11-6-8-16(9-7-11)34(27,28)29-10-17-19(30-13(3)24)20(31-14(4)25)18(22-12(2)23)21(33-17)32-15(5)26/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 501.51 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 92842595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).