[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate

C27H42O12SSi — CID 54671887

IUPAC[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C27H42O12SSi/c1-17-11-13-22(14-12-17)40(32,33)34-15-23(36-18(2)28)25(38-20(4)30)26(39-21(5)31)24(37-19(3)29)16-35-41(9,10)27(6,7)8/h11-14,23-26H,15-16H2,1-10H3/t23-,24-,25-,26-/m1/s1
InChIKeyMMWYNVMELPOPCD-VEYUFSJPSA-N
MW618.77 g/mol
LogP3.45
Rot. Bonds14

About [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate

[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate (PubChem CID 54671887) has the molecular formula C27H42O12SSi and a molecular weight of 618.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
PubChem CID54671887
Molecular FormulaC27H42O12SSi
Molecular Weight618.77 g/mol
Exact Mass618.22
IUPAC Name[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C27H42O12SSi/c1-17-11-13-22(14-12-17)40(32,33)34-15-23(36-18(2)28)25(38-20(4)30)26(39-21(5)31)24(37-19(3)29)16-35-41(9,10)27(6,7)8/h11-14,23-26H,15-16H2,1-10H3/t23-,24-,25-,26-/m1/s1
InChIKeyMMWYNVMELPOPCD-VEYUFSJPSA-N
XLogP3.45
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate (CID 54671887) is [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The InChIKey is MMWYNVMELPOPCD-VEYUFSJPSA-N. The full InChI is InChI=1S/C27H42O12SSi/c1-17-11-13-22(14-12-17)40(32,33)34-15-23(36-18(2)28)25(38-20(4)30)26(39-21(5)31)24(37-19(3)29)16-35-41(9,10)27(6,7)8/h11-14,23-26H,15-16H2,1-10H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate has a molecular weight of 618.77 g/mol, XLogP of 3.45, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate is sourced from PubChem (CID 54671887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).