[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C41H48O8Si — CID 132519314

IUPAC[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C41H48O8Si/c1-31(42)47-37-38(45-29-34-20-12-7-13-21-34)41(49-39(37)48-32(2)43,30-44-28-33-18-10-6-11-19-33)26-27-46-50(40(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37-39H,26-30H2,1-5H3/t37-,38+,39-,41+/m1/s1
InChIKeyJPCAXHFNPCYKCW-QFLVJEPQSA-N
MW696.91 g/mol
LogP6.35
Rot. Bonds15

About [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 132519314) has the molecular formula C41H48O8Si and a molecular weight of 696.91 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID132519314
Molecular FormulaC41H48O8Si
Molecular Weight696.91 g/mol
Exact Mass696.31
IUPAC Name[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C41H48O8Si/c1-31(42)47-37-38(45-29-34-20-12-7-13-21-34)41(49-39(37)48-32(2)43,30-44-28-33-18-10-6-11-19-33)26-27-46-50(40(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37-39H,26-30H2,1-5H3/t37-,38+,39-,41+/m1/s1
InChIKeyJPCAXHFNPCYKCW-QFLVJEPQSA-N
XLogP6.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
CID 123841413
CID 123841413
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 135235571
[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 132519314) is [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is JPCAXHFNPCYKCW-QFLVJEPQSA-N. The full InChI is InChI=1S/C41H48O8Si/c1-31(42)47-37-38(45-29-34-20-12-7-13-21-34)41(49-39(37)48-32(2)43,30-44-28-33-18-10-6-11-19-33)26-27-46-50(40(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-25,37-39H,26-30H2,1-5H3/t37-,38+,39-,41+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 696.91 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 132519314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).