[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C24H29N3O5Si — CID 59624115

IUPAC[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])[C@H]2OCC(O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H29N3O5Si/c1-16(28)30-22-20(26-27-25)23-29-15-19(31-23)21(22)32-33(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15H2,1-4H3/t19?,20?,21-,22-,23-/m0/s1
InChIKeyHVUWYUCIOUCEMM-VMIXUHJNSA-N
MW467.60 g/mol
LogP3.30
Rot. Bonds6

About [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 59624115) has the molecular formula C24H29N3O5Si and a molecular weight of 467.60 g/mol. Its IUPAC name is [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID59624115
Molecular FormulaC24H29N3O5Si
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])[C@H]2OCC(O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H29N3O5Si/c1-16(28)30-22-20(26-27-25)23-29-15-19(31-23)21(22)32-33(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15H2,1-4H3/t19?,20?,21-,22-,23-/m0/s1
InChIKeyHVUWYUCIOUCEMM-VMIXUHJNSA-N
XLogP3.30
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.30
H-Bond Donors ≤ 50
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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Related Compounds

[(2R,3S,4S,5S)-3-azido-5-(dimethoxymethyl)-4-fluorooxolan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 172395990
[(2R,3S,4R,5S)-3-azido-5-(dimethoxymethyl)-4-fluorooxolan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 176302156
[(2S)-2-azido-2-[(4R,5S)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethoxy]-tert-butyl-diphenylsilane
CID 42597620
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837586
Whlhcdsluaaptj-acfiuoazsa-
CID 50937055
(3R,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 57712811
[(3R,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 57712837
(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 59624121
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 59765608
[(3R,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 59765611
[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 70995860
[(3S,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 71072338

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 59624115) is [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1C(N=[N+]=[N-])[C@H]2OCC(O2)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is HVUWYUCIOUCEMM-VMIXUHJNSA-N. The full InChI is InChI=1S/C24H29N3O5Si/c1-16(28)30-22-20(26-27-25)23-29-15-19(31-23)21(22)32-33(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15H2,1-4H3/t19?,20?,21-,22-,23-/m0/s1.
What are the key properties of [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 467.60 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 59624115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).