[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C24H29N3O5Si — CID 131739957

IUPAC[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)C)[C@H]2CO[C@@]([SiH](c3ccccc3)c3ccccc3)(O2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C24H29N3O5Si/c1-16(28)30-21-20(32-23(2,3)4)19-15-29-24(31-19,22(21)26-27-25)33(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,33H,15H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyXHKCMTMNBGXGOO-WKKMNAASSA-N
MW467.60 g/mol
LogP2.49
Rot. Bonds6

About [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 131739957) has the molecular formula C24H29N3O5Si and a molecular weight of 467.60 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID131739957
Molecular FormulaC24H29N3O5Si
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)C)[C@H]2CO[C@@]([SiH](c3ccccc3)c3ccccc3)(O2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C24H29N3O5Si/c1-16(28)30-21-20(32-23(2,3)4)19-15-29-24(31-19,22(21)26-27-25)33(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,33H,15H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyXHKCMTMNBGXGOO-WKKMNAASSA-N
XLogP2.49
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 ≤ 52.49
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'}

Analyze [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

[(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
[(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-yl] acetate
CID 59624115
(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-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
[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 89172694
[(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 91018934
[(2S)-2-acetyloxy-2-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethyl] acetate
CID 91059800
(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 91587485
1,6-Anhydro-2-azido-4-O-tertbutyldiphenylsilyl-2-deoxy-beta-D-glucopyranose
CID 131739958

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 131739957) is [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)(C)C)[C@H]2CO[C@@]([SiH](c3ccccc3)c3ccccc3)(O2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is XHKCMTMNBGXGOO-WKKMNAASSA-N. The full InChI is InChI=1S/C24H29N3O5Si/c1-16(28)30-21-20(32-23(2,3)4)19-15-29-24(31-19,22(21)26-27-25)33(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,33H,15H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 467.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-4-azido-5-diphenylsilyl-2-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 131739957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).