[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate

C26H35FO6Si — CID 101128904

IUPAC[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](F)O[C@@H]1CO
InChIInChI=1S/C26H35FO6Si/c1-26(2,3)34(4,5)33-21-20(16-28)31-24(27)23(32-25(29)19-14-10-7-11-15-19)22(21)30-17-18-12-8-6-9-13-18/h6-15,20-24,28H,16-17H2,1-5H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyLASGAKCSFCCDFS-GNADVCDUSA-N
MW490.64 g/mol
LogP4.87
Rot. Bonds8

About [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 101128904) has the molecular formula C26H35FO6Si and a molecular weight of 490.64 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID101128904
Molecular FormulaC26H35FO6Si
Molecular Weight490.64 g/mol
Exact Mass490.22
IUPAC Name[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](F)O[C@@H]1CO
InChIInChI=1S/C26H35FO6Si/c1-26(2,3)34(4,5)33-21-20(16-28)31-24(27)23(32-25(29)19-14-10-7-11-15-19)22(21)30-17-18-12-8-6-9-13-18/h6-15,20-24,28H,16-17H2,1-5H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyLASGAKCSFCCDFS-GNADVCDUSA-N
XLogP4.87
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101128901
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 101077973
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
CID 102369700
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 11365855

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate (CID 101128904) is [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](F)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is LASGAKCSFCCDFS-GNADVCDUSA-N. The full InChI is InChI=1S/C26H35FO6Si/c1-26(2,3)34(4,5)33-21-20(16-28)31-24(27)23(32-25(29)19-14-10-7-11-15-19)22(21)30-17-18-12-8-6-9-13-18/h6-15,20-24,28H,16-17H2,1-5H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 490.64 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 101128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).