[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate

C42H53NO7Si2 — CID 171121822

IUPAC[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)O[C@H]1O
InChIInChI=1S/C42H53NO7Si2/c1-30(44)43-37-39(50-52(42(6,7)8,34-25-17-11-18-26-34)35-27-19-12-20-28-35)38(49-40(37)46)36(48-31(2)45)29-47-51(41(3,4)5,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h9-28,36-40,46H,29H2,1-8H3,(H,43,44)/t36-,37-,38+,39-,40-/m1/s1
InChIKeyOEEJQVPSQMGZEL-JSMBFNCYSA-N
MW740.06 g/mol
LogP4.66
Rot. Bonds12

About [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate

[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate (PubChem CID 171121822) has the molecular formula C42H53NO7Si2 and a molecular weight of 740.06 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate
PubChem CID171121822
Molecular FormulaC42H53NO7Si2
Molecular Weight740.06 g/mol
Exact Mass739.34
IUPAC Name[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)O[C@H]1O
InChIInChI=1S/C42H53NO7Si2/c1-30(44)43-37-39(50-52(42(6,7)8,34-25-17-11-18-26-34)35-27-19-12-20-28-35)38(49-40(37)46)36(48-31(2)45)29-47-51(41(3,4)5,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h9-28,36-40,46H,29H2,1-8H3,(H,43,44)/t36-,37-,38+,39-,40-/m1/s1
InChIKeyOEEJQVPSQMGZEL-JSMBFNCYSA-N
XLogP4.66
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.06
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
N-[(2R,3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-prop-2-enyloxan-3-yl]acetamide
CID 11518669
[(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 171122776
ethyl (2S,4S,5R)-4-acetyloxy-5-[1-acetyloxy-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxyoxolane-2-carboxylate
CID 102260345
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate
CID 71500619
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
CID 171122436
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate?
The IUPAC name of [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate (CID 171121822) is [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate is CC(=O)N[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)=O)O[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate?
The InChIKey is OEEJQVPSQMGZEL-JSMBFNCYSA-N. The full InChI is InChI=1S/C42H53NO7Si2/c1-30(44)43-37-39(50-52(42(6,7)8,34-25-17-11-18-26-34)35-27-19-12-20-28-35)38(49-40(37)46)36(48-31(2)45)29-47-51(41(3,4)5,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h9-28,36-40,46H,29H2,1-8H3,(H,43,44)/t36-,37-,38+,39-,40-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate?
[(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate has a molecular weight of 740.06 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4R,5R)-4-acetamido-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] acetate is sourced from PubChem (CID 171121822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).