[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane

C44H63N3O8Si — CID 160542952

IUPAC[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2C(N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H](C)[C@H]2O[C@@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2OCc2ccccc2)cc1
InChIInChI=1S/C44H63N3O8Si/c1-29(2)44(6,7)56(9,10)55-42-38(46-47-45)41(51-27-35-21-23-36(48-8)24-22-35)40(32(5)52-42)54-43-39(50-26-34-19-15-12-16-20-34)31(4)30(3)37(53-43)28-49-25-33-17-13-11-14-18-33/h11-24,29-32,37-43H,25-28H2,1-10H3/t30-,31-,32-,37?,38?,39?,40+,41+,42+,43-/m0/s1
InChIKeyPWUGPKGQEFMTOO-AVWUFPMNSA-N
MW790.09 g/mol
LogP9.85
Rot. Bonds18

About [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane

[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane (PubChem CID 160542952) has the molecular formula C44H63N3O8Si and a molecular weight of 790.09 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
PubChem CID160542952
Molecular FormulaC44H63N3O8Si
Molecular Weight790.09 g/mol
Exact Mass789.44
IUPAC Name[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2C(N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H](C)[C@H]2O[C@@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2OCc2ccccc2)cc1
InChIInChI=1S/C44H63N3O8Si/c1-29(2)44(6,7)56(9,10)55-42-38(46-47-45)41(51-27-35-21-23-36(48-8)24-22-35)40(32(5)52-42)54-43-39(50-26-34-19-15-12-16-20-34)31(4)30(3)37(53-43)28-49-25-33-17-13-11-14-18-33/h11-24,29-32,37-43H,25-28H2,1-10H3/t30-,31-,32-,37?,38?,39?,40+,41+,42+,43-/m0/s1
InChIKeyPWUGPKGQEFMTOO-AVWUFPMNSA-N
XLogP9.85
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.09
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate
CID 102355664
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 102167538
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
CID 159704724
methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 160508592
(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
CID 11423426
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The IUPAC name of [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane (CID 160542952) is [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane.
What is the SMILES notation for [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The canonical SMILES for [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane is COc1ccc(CO[C@@H]2C(N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H](C)[C@H]2O[C@@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2OCc2ccccc2)cc1.
What is the InChIKey of [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
The InChIKey is PWUGPKGQEFMTOO-AVWUFPMNSA-N. The full InChI is InChI=1S/C44H63N3O8Si/c1-29(2)44(6,7)56(9,10)55-42-38(46-47-45)41(51-27-35-21-23-36(48-8)24-22-35)40(32(5)52-42)54-43-39(50-26-34-19-15-12-16-20-34)31(4)30(3)37(53-43)28-49-25-33-17-13-11-14-18-33/h11-24,29-32,37-43H,25-28H2,1-10H3/t30-,31-,32-,37?,38?,39?,40+,41+,42+,43-/m0/s1.
What are the key properties of [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane?
[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane has a molecular weight of 790.09 g/mol, XLogP of 9.85, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane is sourced from PubChem (CID 160542952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).