[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

C26H26O10S2 — CID 171124167

IUPAC[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](OC(=O)c3ccccc3)COC(O)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)35-23-22(34-25(27)19-6-4-3-5-7-19)16-33-26(28)24(23)36-38(31,32)21-14-10-18(2)11-15-21/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24+,26?/m0/s1
InChIKeyPCVRAPSHMNSKHX-GEKCJSMOSA-N
MW562.62 g/mol
LogP2.73
Rot. Bonds8

About [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (PubChem CID 171124167) has the molecular formula C26H26O10S2 and a molecular weight of 562.62 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
PubChem CID171124167
Molecular FormulaC26H26O10S2
Molecular Weight562.62 g/mol
Exact Mass562.10
IUPAC Name[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](OC(=O)c3ccccc3)COC(O)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)35-23-22(34-25(27)19-6-4-3-5-7-19)16-33-26(28)24(23)36-38(31,32)21-14-10-18(2)11-15-21/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24+,26?/m0/s1
InChIKeyPCVRAPSHMNSKHX-GEKCJSMOSA-N
XLogP2.73
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate 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

[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
2-[(1R,2R,4S,5R)-4-[(3S,4S,5R)-5-(2-benzoyloxyethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]oxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl benzoate
CID 23244691
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (CID 171124167) is [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OC(=O)c3ccccc3)COC(O)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The InChIKey is PCVRAPSHMNSKHX-GEKCJSMOSA-N. The full InChI is InChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)35-23-22(34-25(27)19-6-4-3-5-7-19)16-33-26(28)24(23)36-38(31,32)21-14-10-18(2)11-15-21/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24+,26?/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate has a molecular weight of 562.62 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 171124167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).