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

C19H24O11S — CID 171122552

IUPAC[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O11S/c1-10-5-7-14(8-6-10)31(24,25)26-9-15-16(27-11(2)20)17(28-12(3)21)18(19(23)30-15)29-13(4)22/h5-8,15-19,23H,9H2,1-4H3/t15-,16+,17-,18+,19-/m0/s1
InChIKeyOQZKYGWJKYFJMU-APAFKAMOSA-N
MW460.46 g/mol
LogP0.21
Rot. Bonds7

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

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 171122552) has the molecular formula C19H24O11S and a molecular weight of 460.46 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID171122552
Molecular FormulaC19H24O11S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O11S/c1-10-5-7-14(8-6-10)31(24,25)26-9-15-16(27-11(2)20)17(28-12(3)21)18(19(23)30-15)29-13(4)22/h5-8,15-19,23H,9H2,1-4H3/t15-,16+,17-,18+,19-/m0/s1
InChIKeyOQZKYGWJKYFJMU-APAFKAMOSA-N
XLogP0.21
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 50.21
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'}

Analyze [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(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,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 171122552) is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is OQZKYGWJKYFJMU-APAFKAMOSA-N. The full InChI is InChI=1S/C19H24O11S/c1-10-5-7-14(8-6-10)31(24,25)26-9-15-16(27-11(2)20)17(28-12(3)21)18(19(23)30-15)29-13(4)22/h5-8,15-19,23H,9H2,1-4H3/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 460.46 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 171122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).