(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol

C22H27N3O6 — CID 59052221

IUPAC(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2CN=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-28-22-21(29-13-15-7-3-2-4-8-15)20(19(27)18(12-26)31-22)30-14-17-10-6-5-9-16(17)11-24-25-23/h2-10,18-22,26-27H,11-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyAVAFGMYQUBIXGF-BDHVOXNPSA-N
MW429.47 g/mol
LogP2.69
Rot. Bonds10

About (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol

(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol (PubChem CID 59052221) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol
PubChem CID59052221
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2CN=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-28-22-21(29-13-15-7-3-2-4-8-15)20(19(27)18(12-26)31-22)30-14-17-10-6-5-9-16(17)11-24-25-23/h2-10,18-22,26-27H,11-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyAVAFGMYQUBIXGF-BDHVOXNPSA-N
XLogP2.69
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776
2-(hydroxymethyl)-6-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-3,5-diol
CID 134832557
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 163077178

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol (CID 59052221) is (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2CN=[N+]=[N-])[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol?
The InChIKey is AVAFGMYQUBIXGF-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-28-22-21(29-13-15-7-3-2-4-8-15)20(19(27)18(12-26)31-22)30-14-17-10-6-5-9-16(17)11-24-25-23/h2-10,18-22,26-27H,11-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol has a molecular weight of 429.47 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 59052221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).