[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C35H55NO11S2 — CID 24941912

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC/S(=N\S(=O)(=O)c1ccc(C)cc1)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C35H55NO11S2/c1-15-48(36-49(41,42)22-18-16-21(2)17-19-22)27-26(47-31(40)35(12,13)14)25(46-30(39)34(9,10)11)24(45-29(38)33(6,7)8)23(44-27)20-43-28(37)32(3,4)5/h16-19,23-27H,15,20H2,1-14H3/t23-,24-,25+,26-,27+,48?/m1/s1
InChIKeyBQNPAOPSLNXMAG-APSZPSSHSA-N
MW729.96 g/mol
LogP5.69
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24941912) has the molecular formula C35H55NO11S2 and a molecular weight of 729.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID24941912
Molecular FormulaC35H55NO11S2
Molecular Weight729.96 g/mol
Exact Mass729.32
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC/S(=N\S(=O)(=O)c1ccc(C)cc1)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C35H55NO11S2/c1-15-48(36-49(41,42)22-18-16-21(2)17-19-22)27-26(47-31(40)35(12,13)14)25(46-30(39)34(9,10)11)24(45-29(38)33(6,7)8)23(44-27)20-43-28(37)32(3,4)5/h16-19,23-27H,15,20H2,1-14H3/t23-,24-,25+,26-,27+,48?/m1/s1
InChIKeyBQNPAOPSLNXMAG-APSZPSSHSA-N
XLogP5.69
TPSA160.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172455754
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172461589
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172465567
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172468272
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
1-deoxy-1-(phenylsulfinyl)-2,3,4,6-tetra-O-pivaloyl-beta-D-galactopyranose
CID 10865083
[6-(Benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14410153
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
[4,5-Bis(2,2-dimethylpropanoyloxy)-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 117766973
[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 140966527
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
CID 24941911

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24941912) is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC/S(=N\S(=O)(=O)c1ccc(C)cc1)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BQNPAOPSLNXMAG-APSZPSSHSA-N. The full InChI is InChI=1S/C35H55NO11S2/c1-15-48(36-49(41,42)22-18-16-21(2)17-19-22)27-26(47-31(40)35(12,13)14)25(46-30(39)34(9,10)11)24(45-29(38)33(6,7)8)23(44-27)20-43-28(37)32(3,4)5/h16-19,23-27H,15,20H2,1-14H3/t23-,24-,25+,26-,27+,48?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 729.96 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24941912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).