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

C16H24O8S — CID 171126193

IUPAC[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C16H24O8S/c1-10-5-7-11(8-6-10)25(18,19)23-9-12-13(20-2)14(21-3)15(22-4)16(17)24-12/h5-8,12-17H,9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyXIFDATQWJMDYKA-OWYFMNJBSA-N
MW376.43 g/mol
LogP0.46
Rot. Bonds7

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

[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171126193) has the molecular formula C16H24O8S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171126193
Molecular FormulaC16H24O8S
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C16H24O8S/c1-10-5-7-11(8-6-10)25(18,19)23-9-12-13(20-2)14(21-3)15(22-4)16(17)24-12/h5-8,12-17H,9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyXIFDATQWJMDYKA-OWYFMNJBSA-N
XLogP0.46
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(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
[(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
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171126193) is [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1[C@H](OC)[C@@H](O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XIFDATQWJMDYKA-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H24O8S/c1-10-5-7-11(8-6-10)25(18,19)23-9-12-13(20-2)14(21-3)15(22-4)16(17)24-12/h5-8,12-17H,9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 376.43 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).