[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C16H20O9S — CID 171127022

IUPAC[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)OC(O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)22-8-13-14(23-10(2)17)15(16(19)25-13)24-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14-,15+,16?/m0/s1
InChIKeyMSOKJNHKCOQJOH-LSVZVQIISA-N
MW388.39 g/mol
LogP0.28
Rot. Bonds6

About [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 171127022) has the molecular formula C16H20O9S and a molecular weight of 388.39 g/mol. Its IUPAC name is [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID171127022
Molecular FormulaC16H20O9S
Molecular Weight388.39 g/mol
Exact Mass388.08
IUPAC Name[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)OC(O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)22-8-13-14(23-10(2)17)15(16(19)25-13)24-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14-,15+,16?/m0/s1
InChIKeyMSOKJNHKCOQJOH-LSVZVQIISA-N
XLogP0.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-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,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(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
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(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
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45257778
[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171125071

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 171127022) is [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)OC(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is MSOKJNHKCOQJOH-LSVZVQIISA-N. The full InChI is InChI=1S/C16H20O9S/c1-9-4-6-12(7-5-9)26(20,21)22-8-13-14(23-10(2)17)15(16(19)25-13)24-11(3)18/h4-7,13-16,19H,8H2,1-3H3/t13-,14-,15+,16?/m0/s1.
What are the key properties of [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 388.39 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 171127022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).