[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate

C23H30O13S — CID 134973445

IUPAC[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H30O13S/c1-13-6-8-18(9-7-13)37(28,29)32-11-10-30-23-22(35-17(5)27)21(34-16(4)26)20(33-15(3)25)19(36-23)12-31-14(2)24/h6-9,19-23H,10-12H2,1-5H3/t19?,20-,21?,22?,23+/m0/s1
InChIKeyZDAGAJVZPVFZLB-HCKIVHMLSA-N
MW546.55 g/mol
LogP0.80
Rot. Bonds11

About [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate

[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate (PubChem CID 134973445) has the molecular formula C23H30O13S and a molecular weight of 546.55 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
PubChem CID134973445
Molecular FormulaC23H30O13S
Molecular Weight546.55 g/mol
Exact Mass546.14
IUPAC Name[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H30O13S/c1-13-6-8-18(9-7-13)37(28,29)32-11-10-30-23-22(35-17(5)27)21(34-16(4)26)20(33-15(3)25)19(36-23)12-31-14(2)24/h6-9,19-23H,10-12H2,1-5H3/t19?,20-,21?,22?,23+/m0/s1
InChIKeyZDAGAJVZPVFZLB-HCKIVHMLSA-N
XLogP0.80
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
beta-D-Galactopyranose, 1,6:3,4-dianhydro-, 2-(4-methylbenzenesulfonate)
CID 11833430
[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
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate (CID 134973445) is [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZDAGAJVZPVFZLB-HCKIVHMLSA-N. The full InChI is InChI=1S/C23H30O13S/c1-13-6-8-18(9-7-13)37(28,29)32-11-10-30-23-22(35-17(5)27)21(34-16(4)26)20(33-15(3)25)19(36-23)12-31-14(2)24/h6-9,19-23H,10-12H2,1-5H3/t19?,20-,21?,22?,23+/m0/s1.
What are the key properties of [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate?
[(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate has a molecular weight of 546.55 g/mol, XLogP of 0.80, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-triacetyloxy-6-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134973445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).