[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate

C38H46O21S2 — CID 14561049

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C38H46O21S2/c1-19-9-13-27(14-10-19)60(45,46)49-17-29-31(51-21(3)39)33(53-23(5)41)35(55-25(7)43)37(57-29)59-38-36(56-26(8)44)34(54-24(6)42)32(52-22(4)40)30(58-38)18-50-61(47,48)28-15-11-20(2)12-16-28/h9-16,29-38H,17-18H2,1-8H3/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKeyLPOKVYAYEZVHIQ-JQYMQLFCSA-N
MW902.90 g/mol
LogP1.47
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 14561049) has the molecular formula C38H46O21S2 and a molecular weight of 902.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID14561049
Molecular FormulaC38H46O21S2
Molecular Weight902.90 g/mol
Exact Mass902.20
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C38H46O21S2/c1-19-9-13-27(14-10-19)60(45,46)49-17-29-31(51-21(3)39)33(53-23(5)41)35(55-25(7)43)37(57-29)59-38-36(56-26(8)44)34(54-24(6)42)32(52-22(4)40)30(58-38)18-50-61(47,48)28-15-11-20(2)12-16-28/h9-16,29-38H,17-18H2,1-8H3/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKeyLPOKVYAYEZVHIQ-JQYMQLFCSA-N
XLogP1.47
TPSA272.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.90
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[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
[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
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate
CID 139060698
2-({1,3-Bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
CID 2737268
Mono-6-O-(p-toluenesulfonyl)-beta-cyclodextrin
CID 10866164
6-O-tosyl beta-cyclodextrin
CID 15570231
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
CID 58641131
Monotosylcyclodextrin
CID 129698518
[6-Methoxy-2-methyl-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] 2,2-dimethylpropanoate
CID 359617

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate (CID 14561049) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is LPOKVYAYEZVHIQ-JQYMQLFCSA-N. The full InChI is InChI=1S/C38H46O21S2/c1-19-9-13-27(14-10-19)60(45,46)49-17-29-31(51-21(3)39)33(53-23(5)41)35(55-25(7)43)37(57-29)59-38-36(56-26(8)44)34(54-24(6)42)32(52-22(4)40)30(58-38)18-50-61(47,48)28-15-11-20(2)12-16-28/h9-16,29-38H,17-18H2,1-8H3/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 902.90 g/mol, XLogP of 1.47, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 14561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).