[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate

C20H30O7S — CID 46191815

IUPAC[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O)C[C@H](CCOC3CCCCO3)O2)cc1
InChIInChI=1S/C20H30O7S/c1-15-5-7-19(8-6-15)28(22,23)26-14-18-13-16(21)12-17(27-18)9-11-25-20-4-2-3-10-24-20/h5-8,16-18,20-21H,2-4,9-14H2,1H3/t16-,17+,18+,20?/m1/s1
InChIKeyNXSQUGPQXUETRY-XFJOZDCWSA-N
MW414.52 g/mol
LogP2.54
Rot. Bonds8

About [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 46191815) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID46191815
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Name[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O)C[C@H](CCOC3CCCCO3)O2)cc1
InChIInChI=1S/C20H30O7S/c1-15-5-7-19(8-6-15)28(22,23)26-14-18-13-16(21)12-17(27-18)9-11-25-20-4-2-3-10-24-20/h5-8,16-18,20-21H,2-4,9-14H2,1H3/t16-,17+,18+,20?/m1/s1
InChIKeyNXSQUGPQXUETRY-XFJOZDCWSA-N
XLogP2.54
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[2,2,6,6-Tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methyl 4-methylbenzenesulfonate
CID 270884
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 46191815) is [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](O)C[C@H](CCOC3CCCCO3)O2)cc1.
What is the InChIKey of [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NXSQUGPQXUETRY-XFJOZDCWSA-N. The full InChI is InChI=1S/C20H30O7S/c1-15-5-7-19(8-6-15)28(22,23)26-14-18-13-16(21)12-17(27-18)9-11-25-20-4-2-3-10-24-20/h5-8,16-18,20-21H,2-4,9-14H2,1H3/t16-,17+,18+,20?/m1/s1.
What are the key properties of [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46191815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).