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

C21H26O12S — CID 88745095

IUPAC[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)33-19-18(29-13(3)23)17(10-28-12(2)22)32-21(31-15(5)25)20(19)30-14(4)24/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyMKYMDZCSOKQYDR-YMQHIKHWSA-N
MW502.49 g/mol
LogP0.78
Rot. Bonds8

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

[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate (PubChem CID 88745095) has the molecular formula C21H26O12S and a molecular weight of 502.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
PubChem CID88745095
Molecular FormulaC21H26O12S
Molecular Weight502.49 g/mol
Exact Mass502.11
IUPAC Name[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)33-19-18(29-13(3)23)17(10-28-12(2)22)32-21(31-15(5)25)20(19)30-14(4)24/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyMKYMDZCSOKQYDR-YMQHIKHWSA-N
XLogP0.78
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,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
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3S,4S,5S)-5-methyl-3-(4-methylphenyl)sulfonyloxy-4-prop-1-en-2-yloxyoxolan-2-yl]methyl acetate
CID 58503410
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(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
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate (CID 88745095) is [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
The InChIKey is MKYMDZCSOKQYDR-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)33-19-18(29-13(3)23)17(10-28-12(2)22)32-21(31-15(5)25)20(19)30-14(4)24/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate has a molecular weight of 502.49 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 88745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).