[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate

C33H35N3O6 — CID 10030905

IUPAC[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCCOCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H35N3O6/c1-25(37)39-24-30-32(40-22-27-15-7-3-8-16-27)33(41-23-28-17-9-4-10-18-28)31(35-36-34)29(42-30)19-11-12-20-38-21-26-13-5-2-6-14-26/h2-10,13-18,29-33H,12,20-24H2,1H3/t29-,30-,31+,32+,33-/m1/s1
InChIKeyCEFLPIQDRZXNNX-UZGUBXJASA-N
MW569.66 g/mol
LogP5.78
Rot. Bonds13

About [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate (PubChem CID 10030905) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate
PubChem CID10030905
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCCOCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H35N3O6/c1-25(37)39-24-30-32(40-22-27-15-7-3-8-16-27)33(41-23-28-17-9-4-10-18-28)31(35-36-34)29(42-30)19-11-12-20-38-21-26-13-5-2-6-14-26/h2-10,13-18,29-33H,12,20-24H2,1H3/t29-,30-,31+,32+,33-/m1/s1
InChIKeyCEFLPIQDRZXNNX-UZGUBXJASA-N
XLogP5.78
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077
6-O-Acetyl-2-azido-3,4-di-O-benzyl-2-deoxy-D-glucopyranose
CID 16210715
(2R,3R,4R,5S,6R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10457741
[(2R,3S,4R,5R,6R)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753306
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753307
2-(Azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane
CID 59129672
(2R,4S,5S)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91617087
(2S,3R,4R,5R,6R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 139679192
(2S,4S,5R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146030561

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate (CID 10030905) is [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CCCOCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate?
The InChIKey is CEFLPIQDRZXNNX-UZGUBXJASA-N. The full InChI is InChI=1S/C33H35N3O6/c1-25(37)39-24-30-32(40-22-27-15-7-3-8-16-27)33(41-23-28-17-9-4-10-18-28)31(35-36-34)29(42-30)19-11-12-20-38-21-26-13-5-2-6-14-26/h2-10,13-18,29-33H,12,20-24H2,1H3/t29-,30-,31+,32+,33-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate has a molecular weight of 569.66 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).