[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate

C21H34O8S — CID 23598306

IUPAC[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate
SMILESCOCC1(C)OC(C)(COC)C(C)(OS(=O)(=O)c2ccc(C)cc2)C(C)(O)C1(C)O
InChIInChI=1S/C21H34O8S/c1-15-9-11-16(12-10-15)30(24,25)29-21(6)18(3,14-27-8)28-17(2,13-26-7)19(4,22)20(21,5)23/h9-12,22-23H,13-14H2,1-8H3
InChIKeyLHAXYYQYXYUBRP-UHFFFAOYSA-N
MW446.56 g/mol
LogP1.80
Rot. Bonds7

About [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate

[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 23598306) has the molecular formula C21H34O8S and a molecular weight of 446.56 g/mol. Its IUPAC name is [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate
PubChem CID23598306
Molecular FormulaC21H34O8S
Molecular Weight446.56 g/mol
Exact Mass446.20
IUPAC Name[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate
SMILESCOCC1(C)OC(C)(COC)C(C)(OS(=O)(=O)c2ccc(C)cc2)C(C)(O)C1(C)O
InChIInChI=1S/C21H34O8S/c1-15-9-11-16(12-10-15)30(24,25)29-21(6)18(3,14-27-8)28-17(2,13-26-7)19(4,22)20(21,5)23/h9-12,22-23H,13-14H2,1-8H3
InChIKeyLHAXYYQYXYUBRP-UHFFFAOYSA-N
XLogP1.80
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(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
2,5-Anhydro-1-O-(4-tolylsulfonyl)mannitol
CID 192214
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 9913472
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
CID 11092300
(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
CID 11113448
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate
CID 15379226
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(2R,3R)-3-[[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]methyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 87211184
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate (CID 23598306) is [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate is COCC1(C)OC(C)(COC)C(C)(OS(=O)(=O)c2ccc(C)cc2)C(C)(O)C1(C)O.
What is the InChIKey of [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is LHAXYYQYXYUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O8S/c1-15-9-11-16(12-10-15)30(24,25)29-21(6)18(3,14-27-8)28-17(2,13-26-7)19(4,22)20(21,5)23/h9-12,22-23H,13-14H2,1-8H3.
What are the key properties of [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate?
[4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 446.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2,6-bis(methoxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23598306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).