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

C20H36O10Si — CID 46192139

IUPAC[(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C20H36O10Si/c1-12(22)27-16(10-21)18(29-14(3)24)19(30-15(4)25)17(28-13(2)23)11-26-31(8,9)20(5,6)7/h16-19,21H,10-11H2,1-9H3/t16-,17-,18-,19-/m1/s1
InChIKeyDKBSUKYWSUUTCB-NCXUSEDFSA-N
MW464.58 g/mol
LogP1.73
Rot. Bonds11

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

[(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate (PubChem CID 46192139) has the molecular formula C20H36O10Si and a molecular weight of 464.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
PubChem CID46192139
Molecular FormulaC20H36O10Si
Molecular Weight464.58 g/mol
Exact Mass464.21
IUPAC Name[(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C20H36O10Si/c1-12(22)27-16(10-21)18(29-14(3)24)19(30-15(4)25)17(28-13(2)23)11-26-31(8,9)20(5,6)7/h16-19,21H,10-11H2,1-9H3/t16-,17-,18-,19-/m1/s1
InChIKeyDKBSUKYWSUUTCB-NCXUSEDFSA-N
XLogP1.73
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate (CID 46192139) is [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate?
The InChIKey is DKBSUKYWSUUTCB-NCXUSEDFSA-N. The full InChI is InChI=1S/C20H36O10Si/c1-12(22)27-16(10-21)18(29-14(3)24)19(30-15(4)25)17(28-13(2)23)11-26-31(8,9)20(5,6)7/h16-19,21H,10-11H2,1-9H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate?
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate has a molecular weight of 464.58 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4,5-triacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate is sourced from PubChem (CID 46192139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).