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

C22H27N3O4Si — CID 91587485

IUPAC(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](O[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O4Si/c1-22(2,3)30(15-10-6-4-7-11-15,16-12-8-5-9-13-16)29-20-17-14-27-21(28-17)18(19(20)26)24-25-23/h4-13,17-21,26H,14H2,1-3H3/t17?,18?,19-,20+,21+/m0/s1
InChIKeyCSPYLFZFGRJTMU-JRGKDQQJSA-N
MW425.56 g/mol
LogP2.73
Rot. Bonds5

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

(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 91587485) has the molecular formula C22H27N3O4Si and a molecular weight of 425.56 g/mol. Its IUPAC name is (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID91587485
Molecular FormulaC22H27N3O4Si
Molecular Weight425.56 g/mol
Exact Mass425.18
IUPAC Name(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](O[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O4Si/c1-22(2,3)30(15-10-6-4-7-11-15,16-12-8-5-9-13-16)29-20-17-14-27-21(28-17)18(19(20)26)24-25-23/h4-13,17-21,26H,14H2,1-3H3/t17?,18?,19-,20+,21+/m0/s1
InChIKeyCSPYLFZFGRJTMU-JRGKDQQJSA-N
XLogP2.73
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S,3S,4S,5S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-3,4,5-triol
CID 139255092
[(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
(1S)-1-[(4R,5R)-5-[(1S)-1-amino-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 56926124
(2S,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxy-hydroxymethyl]oxolan-2-ol
CID 57266863
(1S)-1-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethane-1,2-diol
CID 57551944
(3R,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol
CID 57712764
(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
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
[(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-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 59765608

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 91587485) is (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is CC(C)(C)[Si](O[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is CSPYLFZFGRJTMU-JRGKDQQJSA-N. The full InChI is InChI=1S/C22H27N3O4Si/c1-22(2,3)30(15-10-6-4-7-11-15,16-12-8-5-9-13-16)29-20-17-14-27-21(28-17)18(19(20)26)24-25-23/h4-13,17-21,26H,14H2,1-3H3/t17?,18?,19-,20+,21+/m0/s1.
What are the key properties of (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 425.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 91587485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).