[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate

C21H31N3O6Si — CID 134971157

IUPAC[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
SMILESCC(=O)OC1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H31N3O6Si/c1-13-17(30-31(6,7)21(3,4)5)16(23-24-22)18(20(27-13)28-14(2)25)29-19(26)15-11-9-8-10-12-15/h8-13,16-18,20H,1-7H3/t13-,16+,17-,18-,20?/m1/s1
InChIKeyFJKOPWYTAVHEHA-DBKPMNDOSA-N
MW449.58 g/mol
LogP4.59
Rot. Bonds6

About [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate

[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate (PubChem CID 134971157) has the molecular formula C21H31N3O6Si and a molecular weight of 449.58 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
PubChem CID134971157
Molecular FormulaC21H31N3O6Si
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
SMILESCC(=O)OC1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H31N3O6Si/c1-13-17(30-31(6,7)21(3,4)5)16(23-24-22)18(20(27-13)28-14(2)25)29-19(26)15-11-9-8-10-12-15/h8-13,16-18,20H,1-7H3/t13-,16+,17-,18-,20?/m1/s1
InChIKeyFJKOPWYTAVHEHA-DBKPMNDOSA-N
XLogP4.59
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(2S,3S,5R)-2-[(3R,5S,6S)-5-acetyloxy-6-ethanimidoyloxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90723774
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521
[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 146034396
[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 10437858
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate (CID 134971157) is [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate is CC(=O)OC1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate?
The InChIKey is FJKOPWYTAVHEHA-DBKPMNDOSA-N. The full InChI is InChI=1S/C21H31N3O6Si/c1-13-17(30-31(6,7)21(3,4)5)16(23-24-22)18(20(27-13)28-14(2)25)29-19(26)15-11-9-8-10-12-15/h8-13,16-18,20H,1-7H3/t13-,16+,17-,18-,20?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate?
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate has a molecular weight of 449.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 134971157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).