[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate

C47H63N3O14Si — CID 102034826

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H63N3O14Si/c1-31(51)56-30-40-43(60-32(2)52)44(61-33(3)53)45(62-34(4)54)46(64-40)63-39(29-55-25-35-19-13-10-14-20-35)42(58-27-37-23-17-12-18-24-37)41(57-26-36-21-15-11-16-22-36)38(49-50-48)28-59-65(8,9)47(5,6)7/h10-24,38-46H,25-30H2,1-9H3/t38-,39+,40+,41+,42-,43+,44-,45+,46+/m0/s1
InChIKeyAWIDADUQWYYKNF-TZVYOUTFSA-N
MW922.11 g/mol
LogP7.54
Rot. Bonds24

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102034826) has the molecular formula C47H63N3O14Si and a molecular weight of 922.11 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID102034826
Molecular FormulaC47H63N3O14Si
Molecular Weight922.11 g/mol
Exact Mass921.41
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H63N3O14Si/c1-31(51)56-30-40-43(60-32(2)52)44(61-33(3)53)45(62-34(4)54)46(64-40)63-39(29-55-25-35-19-13-10-14-20-35)42(58-27-37-23-17-12-18-24-37)41(57-26-36-21-15-11-16-22-36)38(49-50-48)28-59-65(8,9)47(5,6)7/h10-24,38-46H,25-30H2,1-9H3/t38-,39+,40+,41+,42-,43+,44-,45+,46+/m0/s1
InChIKeyAWIDADUQWYYKNF-TZVYOUTFSA-N
XLogP7.54
TPSA209.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.11
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
CID 25224056
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-bis(phenylmethoxy)butan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10844164
(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11607699
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24749192
[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate
CID 54589947
[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
CID 73324463
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
CID 102160249
(2R,3S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutan-2-ol
CID 10247403
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102034826) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is AWIDADUQWYYKNF-TZVYOUTFSA-N. The full InChI is InChI=1S/C47H63N3O14Si/c1-31(51)56-30-40-43(60-32(2)52)44(61-33(3)53)45(62-34(4)54)46(64-40)63-39(29-55-25-35-19-13-10-14-20-35)42(58-27-37-23-17-12-18-24-37)41(57-26-36-21-15-11-16-22-36)38(49-50-48)28-59-65(8,9)47(5,6)7/h10-24,38-46H,25-30H2,1-9H3/t38-,39+,40+,41+,42-,43+,44-,45+,46+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 922.11 g/mol, XLogP of 7.54, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102034826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).