[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate

C28H46O11S — CID 44607248

IUPAC[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H46O11S/c1-3-4-5-6-7-8-9-10-11-12-24(30)36-18-21(17-29)38-28-27(33)26(32)25(31)23(39-28)19-37-40(34,35)22-15-13-20(2)14-16-22/h13-16,21,23,25-29,31-33H,3-12,17-19H2,1-2H3/t21-,23+,25+,26-,27+,28+/m0/s1
InChIKeyWRLJHAFOMGILGT-GAKMTACHSA-N
MW590.73 g/mol
LogP2.35
Rot. Bonds19

About [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate

[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate (PubChem CID 44607248) has the molecular formula C28H46O11S and a molecular weight of 590.73 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
PubChem CID44607248
Molecular FormulaC28H46O11S
Molecular Weight590.73 g/mol
Exact Mass590.28
IUPAC Name[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H46O11S/c1-3-4-5-6-7-8-9-10-11-12-24(30)36-18-21(17-29)38-28-27(33)26(32)25(31)23(39-28)19-37-40(34,35)22-15-13-20(2)14-16-22/h13-16,21,23,25-29,31-33H,3-12,17-19H2,1-2H3/t21-,23+,25+,26-,27+,28+/m0/s1
InChIKeyWRLJHAFOMGILGT-GAKMTACHSA-N
XLogP2.35
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate with MolForge

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Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
butyl (3R)-5-phenyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
CID 44566369
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 155530834
butyl (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
CID 10693008
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
Methyl 3-hydroxy-2-(p-toluenesulfonyloxy)methyl-10-tetrahydropyranyloxydecanoate
CID 14543163
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate (CID 44607248) is [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate?
The InChIKey is WRLJHAFOMGILGT-GAKMTACHSA-N. The full InChI is InChI=1S/C28H46O11S/c1-3-4-5-6-7-8-9-10-11-12-24(30)36-18-21(17-29)38-28-27(33)26(32)25(31)23(39-28)19-37-40(34,35)22-15-13-20(2)14-16-22/h13-16,21,23,25-29,31-33H,3-12,17-19H2,1-2H3/t21-,23+,25+,26-,27+,28+/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate?
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate has a molecular weight of 590.73 g/mol, XLogP of 2.35, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate is sourced from PubChem (CID 44607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).