[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C23H44O8SSi3 — CID 57488049

IUPAC[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C23H44O8SSi3/c1-17-12-14-18(15-13-17)32(24,25)27-16-19-20(29-33(3,4)5)21(30-34(6,7)8)22(23(26-2)28-19)31-35(9,10)11/h12-15,19-23H,16H2,1-11H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeySFGDJVWEPZEJKT-ZQGJOIPISA-N
MW564.92 g/mol
LogP4.73
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 57488049) has the molecular formula C23H44O8SSi3 and a molecular weight of 564.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID57488049
Molecular FormulaC23H44O8SSi3
Molecular Weight564.92 g/mol
Exact Mass564.21
IUPAC Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C23H44O8SSi3/c1-17-12-14-18(15-13-17)32(24,25)27-16-19-20(29-33(3,4)5)21(30-34(6,7)8)22(23(26-2)28-19)31-35(9,10)11/h12-15,19-23H,16H2,1-11H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeySFGDJVWEPZEJKT-ZQGJOIPISA-N
XLogP4.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
[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
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
[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
(4,4-Dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl) 4-methylbenzenesulfonate
CID 219715
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 57488049) is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SFGDJVWEPZEJKT-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H44O8SSi3/c1-17-12-14-18(15-13-17)32(24,25)27-16-19-20(29-33(3,4)5)21(30-34(6,7)8)22(23(26-2)28-19)31-35(9,10)11/h12-15,19-23H,16H2,1-11H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 564.92 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57488049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).