(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide

C25H36N3O3Si- — CID 162048071

IUPAC(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide
SMILESCCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O.[CH3-]
InChIInChI=1S/C24H33N3O3Si.CH3/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20-23,28H,6H2,1-5H3;1H3/q;-1/t17-,20?,21?,22+,23+;/m1./s1
InChIKeyYYECPTJFYBNOKO-FQCOIIMSSA-N
MW454.67 g/mol
LogP4.82
Rot. Bonds6

About (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide

(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide (PubChem CID 162048071) has the molecular formula C25H36N3O3Si- and a molecular weight of 454.67 g/mol. Its IUPAC name is (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide.

Molecular Properties

Compound Name(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide
PubChem CID162048071
Molecular FormulaC25H36N3O3Si-
Molecular Weight454.67 g/mol
Exact Mass454.25
IUPAC Name(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide
SMILESCCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O.[CH3-]
InChIInChI=1S/C24H33N3O3Si.CH3/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20-23,28H,6H2,1-5H3;1H3/q;-1/t17-,20?,21?,22+,23+;/m1./s1
InChIKeyYYECPTJFYBNOKO-FQCOIIMSSA-N
XLogP4.82
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.67
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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,3S)-2-azido-3-(oxan-2-yloxymethyl)hexoxy]-tert-butyl-diphenylsilane
CID 11656197
(5-azido-3,4-bis(benzyloxy)-6-(tert-butyldimethylsilyloxy)tetrahydro-2H-pyran-2-yl)methanol
CID 14561095
[(2R)-2-[(4R,5S,6S)-6-[(1R)-1-azidoethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-tert-butyl-diphenylsilane
CID 134845852
(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10983903
5-Azido-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14408476
(3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 57012633
(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
(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol
CID 58537629
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
(3R,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol
CID 59343781

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide?
The IUPAC name of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide (CID 162048071) is (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide.
What is the SMILES notation for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide?
The canonical SMILES for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide is CCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O.[CH3-].
What is the InChIKey of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide?
The InChIKey is YYECPTJFYBNOKO-FQCOIIMSSA-N. The full InChI is InChI=1S/C24H33N3O3Si.CH3/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20-23,28H,6H2,1-5H3;1H3/q;-1/t17-,20?,21?,22+,23+;/m1./s1.
What are the key properties of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide?
(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide has a molecular weight of 454.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol;carbanide is sourced from PubChem (CID 162048071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).