[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

C34H52O13S2 — CID 58595039

IUPAC[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCCC1(C)O[C@](C)(OCC(C)(COS(=O)(=O)c2ccc(C)cc2)O[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)OC)C(C)(O)[C@@](C)(O)[C@@]1(C)O
InChIInChI=1S/C34H52O13S2/c1-12-29(5)31(7,35)32(8,36)33(9,37)34(10,47-29)43-21-28(4,22-44-48(38,39)26-17-13-24(2)14-18-26)46-30(6,42-11)23-45-49(40,41)27-19-15-25(3)16-20-27/h13-20,35-37H,12,21-23H2,1-11H3/t28?,29?,30-,31-,32-,33?,34-/m0/s1
InChIKeyWMIDCUITAIXSGD-KJEKJFONSA-N
MW732.91 g/mol
LogP3.74
Rot. Bonds15

About [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 58595039) has the molecular formula C34H52O13S2 and a molecular weight of 732.91 g/mol. Its IUPAC name is [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID58595039
Molecular FormulaC34H52O13S2
Molecular Weight732.91 g/mol
Exact Mass732.28
IUPAC Name[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCCC1(C)O[C@](C)(OCC(C)(COS(=O)(=O)c2ccc(C)cc2)O[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)OC)C(C)(O)[C@@](C)(O)[C@@]1(C)O
InChIInChI=1S/C34H52O13S2/c1-12-29(5)31(7,35)32(8,36)33(9,37)34(10,47-29)43-21-28(4,22-44-48(38,39)26-17-13-24(2)14-18-26)46-30(6,42-11)23-45-49(40,41)27-19-15-25(3)16-20-27/h13-20,35-37H,12,21-23H2,1-11H3/t28?,29?,30-,31-,32-,33?,34-/m0/s1
InChIKeyWMIDCUITAIXSGD-KJEKJFONSA-N
XLogP3.74
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[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
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
2,3-O-(1-Methylethylidene)-1,6-bis-O-[(4-methylphenyl)sulfonyl]-beta-D-fructofuranose
CID 14679509
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
[3-Hydroxy-6-methoxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359619
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 4-methylbenzenesulfonate
CID 298259
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 11123528
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87358313

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (CID 58595039) is [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is CCC1(C)O[C@](C)(OCC(C)(COS(=O)(=O)c2ccc(C)cc2)O[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)OC)C(C)(O)[C@@](C)(O)[C@@]1(C)O.
What is the InChIKey of [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is WMIDCUITAIXSGD-KJEKJFONSA-N. The full InChI is InChI=1S/C34H52O13S2/c1-12-29(5)31(7,35)32(8,36)33(9,37)34(10,47-29)43-21-28(4,22-44-48(38,39)26-17-13-24(2)14-18-26)46-30(6,42-11)23-45-49(40,41)27-19-15-25(3)16-20-27/h13-20,35-37H,12,21-23H2,1-11H3/t28?,29?,30-,31-,32-,33?,34-/m0/s1.
What are the key properties of [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
[3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 732.91 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,4S,5R)-6-ethyl-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]oxy-2-[(2S)-2-methoxy-1-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58595039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).