[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate

C21H26O10S2 — CID 87752334

IUPAC[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H]([C@H](CO)OS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)30-17(12-22)19-18(23)20(21(28-3)29-19)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20+,21-/m0/s1
InChIKeyKUAHRTYWIZXUGG-AFDCHOCNSA-N
MW502.56 g/mol
LogP0.88
Rot. Bonds9

About [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 87752334) has the molecular formula C21H26O10S2 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID87752334
Molecular FormulaC21H26O10S2
Molecular Weight502.56 g/mol
Exact Mass502.10
IUPAC Name[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H]([C@H](CO)OS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)30-17(12-22)19-18(23)20(21(28-3)29-19)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20+,21-/m0/s1
InChIKeyKUAHRTYWIZXUGG-AFDCHOCNSA-N
XLogP0.88
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
CID 171123258
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 25059409
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
CID 54218560
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 98512350

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate (CID 87752334) is [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@H]([C@H](CO)OS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is KUAHRTYWIZXUGG-AFDCHOCNSA-N. The full InChI is InChI=1S/C21H26O10S2/c1-13-4-8-15(9-5-13)32(24,25)30-17(12-22)19-18(23)20(21(28-3)29-19)31-33(26,27)16-10-6-14(2)7-11-16/h4-11,17-23H,12H2,1-3H3/t17-,18-,19+,20+,21-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 502.56 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87752334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).