[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C14H20O8S — CID 155162608

IUPAC[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1O
InChIInChI=1S/C14H20O8S/c1-8-3-5-9(6-4-8)23(18,19)21-7-10-11(15)12(16)13(20-2)14(17)22-10/h3-6,10-17H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJCSFMODHLXTOAS-RGDJUOJXSA-N
MW348.37 g/mol
LogP-0.85
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 155162608) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID155162608
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1O
InChIInChI=1S/C14H20O8S/c1-8-3-5-9(6-4-8)23(18,19)21-7-10-11(15)12(16)13(20-2)14(17)22-10/h3-6,10-17H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJCSFMODHLXTOAS-RGDJUOJXSA-N
XLogP-0.85
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171125071
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 155162608) is [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JCSFMODHLXTOAS-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H20O8S/c1-8-3-5-9(6-4-8)23(18,19)21-7-10-11(15)12(16)13(20-2)14(17)22-10/h3-6,10-17H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 348.37 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 155162608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).