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

C26H35F2N3O5Si — CID 11627997

IUPAC[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C26H35F2N3O5Si/c1-25(2,3)37(4,5)36-17-21(32)23(34-16-19-12-8-6-9-13-19)26(27,28)22(30-31-29)18-35-24(33)20-14-10-7-11-15-20/h6-15,21-23,32H,16-18H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyHJSPMSAEXDDBPR-DNVJHFABSA-N
MW535.66 g/mol
LogP6.13
Rot. Bonds13

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

[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate (PubChem CID 11627997) has the molecular formula C26H35F2N3O5Si and a molecular weight of 535.66 g/mol. Its IUPAC name is [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate
PubChem CID11627997
Molecular FormulaC26H35F2N3O5Si
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC Name[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C26H35F2N3O5Si/c1-25(2,3)37(4,5)36-17-21(32)23(34-16-19-12-8-6-9-13-19)26(27,28)22(30-31-29)18-35-24(33)20-14-10-7-11-15-20/h6-15,21-23,32H,16-18H2,1-5H3/t21-,22-,23-/m1/s1
InChIKeyHJSPMSAEXDDBPR-DNVJHFABSA-N
XLogP6.13
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate?
The IUPAC name of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate (CID 11627997) is [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate.
What is the SMILES notation for [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate?
The canonical SMILES for [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate is CC(C)(C)[Si](C)(C)OC[C@@H](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-hydroxy-4-phenylmethoxyhexyl] benzoate?
The InChIKey is HJSPMSAEXDDBPR-DNVJHFABSA-N. The full InChI is InChI=1S/C26H35F2N3O5Si/c1-25(2,3)37(4,5)36-17-21(32)23(34-16-19-12-8-6-9-13-19)26(27,28)22(30-31-29)18-35-24(33)20-14-10-7-11-15-20/h6-15,21-23,32H,16-18H2,1-5H3/t21-,22-,23-/m1/s1.
What are the key properties of [(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate?
[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate has a molecular weight of 535.66 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxy-4-phenylmethoxyhexyl] benzoate is sourced from PubChem (CID 11627997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).