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

C26H26O10S2 — CID 171126549

IUPAC[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)33-16-22-23(36-38(31,32)21-14-10-18(2)11-15-21)24(26(28)34-22)35-25(27)19-6-4-3-5-7-19/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24-,26+/m0/s1
InChIKeySXHMMMYMCCJXDU-JAYJDBRPSA-N
MW562.62 g/mol
LogP2.73
Rot. Bonds9

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

[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate (PubChem CID 171126549) has the molecular formula C26H26O10S2 and a molecular weight of 562.62 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
PubChem CID171126549
Molecular FormulaC26H26O10S2
Molecular Weight562.62 g/mol
Exact Mass562.10
IUPAC Name[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)33-16-22-23(36-38(31,32)21-14-10-18(2)11-15-21)24(26(28)34-22)35-25(27)19-6-4-3-5-7-19/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24-,26+/m0/s1
InChIKeySXHMMMYMCCJXDU-JAYJDBRPSA-N
XLogP2.73
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
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'}

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Related Compounds

[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254
[(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
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 66553997
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate (CID 171126549) is [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate?
The InChIKey is SXHMMMYMCCJXDU-JAYJDBRPSA-N. The full InChI is InChI=1S/C26H26O10S2/c1-17-8-12-20(13-9-17)37(29,30)33-16-22-23(36-38(31,32)21-14-10-18(2)11-15-21)24(26(28)34-22)35-25(27)19-6-4-3-5-7-19/h3-15,22-24,26,28H,16H2,1-2H3/t22-,23-,24-,26+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate?
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate has a molecular weight of 562.62 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 171126549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).