[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate

C33H40O14S3 — CID 134844701

IUPAC[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
SMILESCSC(=O)OC1C(Sc2ccccc2)[C@H](O[C@@H]2C(COS(=O)(=O)c3ccc(C)cc3)O[C@H](OC(C)=O)C[C@H]2OC(C)=O)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C33H40O14S3/c1-18-12-14-24(15-13-18)50(38,39)40-17-26-29(25(42-20(3)34)16-27(45-26)43-21(4)35)46-32-31(49-23-10-8-7-9-11-23)30(47-33(37)48-6)28(19(2)41-32)44-22(5)36/h7-15,19,25-32H,16-17H2,1-6H3/t19?,25-,26?,27+,28-,29+,30?,31?,32+/m1/s1
InChIKeyFZADYSFWRHHVSJ-YGHGIOCASA-N
MW756.87 g/mol
LogP4.40
Rot. Bonds12

About [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate

[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate (PubChem CID 134844701) has the molecular formula C33H40O14S3 and a molecular weight of 756.87 g/mol. Its IUPAC name is [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
PubChem CID134844701
Molecular FormulaC33H40O14S3
Molecular Weight756.87 g/mol
Exact Mass756.16
IUPAC Name[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
SMILESCSC(=O)OC1C(Sc2ccccc2)[C@H](O[C@@H]2C(COS(=O)(=O)c3ccc(C)cc3)O[C@H](OC(C)=O)C[C@H]2OC(C)=O)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C33H40O14S3/c1-18-12-14-24(15-13-18)50(38,39)40-17-26-29(25(42-20(3)34)16-27(45-26)43-21(4)35)46-32-31(49-23-10-8-7-9-11-23)30(47-33(37)48-6)28(19(2)41-32)44-22(5)36/h7-15,19,25-32H,16-17H2,1-6H3/t19?,25-,26?,27+,28-,29+,30?,31?,32+/m1/s1
InChIKeyFZADYSFWRHHVSJ-YGHGIOCASA-N
XLogP4.40
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate with MolForge

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Related Compounds

[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
[4,5,6-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
[6-Methoxy-2-methyl-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] 2,2-dimethylpropanoate
CID 359617
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 375924
[2-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065463
1,6-Di(p-toluenesulfonyl)-2,4:3,5-dimethylene-l-iditol
CID 345992
[(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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
CID 24941911
[(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
Tosyl lactose
CID 129720640

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate?
The IUPAC name of [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate (CID 134844701) is [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate is CSC(=O)OC1C(Sc2ccccc2)[C@H](O[C@@H]2C(COS(=O)(=O)c3ccc(C)cc3)O[C@H](OC(C)=O)C[C@H]2OC(C)=O)OC(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate?
The InChIKey is FZADYSFWRHHVSJ-YGHGIOCASA-N. The full InChI is InChI=1S/C33H40O14S3/c1-18-12-14-24(15-13-18)50(38,39)40-17-26-29(25(42-20(3)34)16-27(45-26)43-21(4)35)46-32-31(49-23-10-8-7-9-11-23)30(47-33(37)48-6)28(19(2)41-32)44-22(5)36/h7-15,19,25-32H,16-17H2,1-6H3/t19?,25-,26?,27+,28-,29+,30?,31?,32+/m1/s1.
What are the key properties of [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate?
[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate has a molecular weight of 756.87 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate is sourced from PubChem (CID 134844701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).