[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate

C27H37F2N3O7SSi — CID 11520075

IUPAC[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C27H37F2N3O7SSi/c1-26(2,3)41(5,6)38-18-22(39-40(4,34)35)24(36-17-20-13-9-7-10-14-20)27(28,29)23(31-32-30)19-37-25(33)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m1/s1
InChIKeyDJTSAAWIUOPMAD-WXFUMESZSA-N
MW613.76 g/mol
LogP6.11
Rot. Bonds15

About [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate

[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate (PubChem CID 11520075) has the molecular formula C27H37F2N3O7SSi and a molecular weight of 613.76 g/mol. Its IUPAC name is [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
PubChem CID11520075
Molecular FormulaC27H37F2N3O7SSi
Molecular Weight613.76 g/mol
Exact Mass613.21
IUPAC Name[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C27H37F2N3O7SSi/c1-26(2,3)41(5,6)38-18-22(39-40(4,34)35)24(36-17-20-13-9-7-10-14-20)27(28,29)23(31-32-30)19-37-25(33)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m1/s1
InChIKeyDJTSAAWIUOPMAD-WXFUMESZSA-N
XLogP6.11
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(3S,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 57784535
[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 91247956
[(3R,4R,6S)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 91484025
[(3S,6S)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 118883343
[(3S,5S,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 121372747
[(3S,4R,6S)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 123179559
[(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 146030917
[(3S,4R,6R)-4-azido-5-butoxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 173486602
6-azido-2,3-di-O-benzoyl-6-deoxy-4-O-methanesulfonyl-alpha-d-glucopyranosyl acetate
CID 129829693
[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate
CID 11295985

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate?
The IUPAC name of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate (CID 11520075) is [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate.
What is the SMILES notation for [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate?
The canonical SMILES for [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate is CC(C)(C)[Si](C)(C)OC[C@@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate?
The InChIKey is DJTSAAWIUOPMAD-WXFUMESZSA-N. The full InChI is InChI=1S/C27H37F2N3O7SSi/c1-26(2,3)41(5,6)38-18-22(39-40(4,34)35)24(36-17-20-13-9-7-10-14-20)27(28,29)23(31-32-30)19-37-25(33)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m1/s1.
What are the key properties of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate?
[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate has a molecular weight of 613.76 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate is sourced from PubChem (CID 11520075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).