[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate

C22H25N3O6 — CID 172882942

IUPAC[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)N=[N+]=[N-]
InChIInChI=1S/C22H25N3O6/c1-16(27)29-15-20(28)22(31-14-18-10-6-3-7-11-18)21(19(12-26)24-25-23)30-13-17-8-4-2-5-9-17/h2-12,19-22,28H,13-15H2,1H3/t19-,20+,21+,22+/m0/s1
InChIKeyXDLKJAHSHRLZAC-DXBBTUNJSA-N
MW427.46 g/mol
LogP2.96
Rot. Bonds13

About [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate

[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate (PubChem CID 172882942) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate
PubChem CID172882942
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)N=[N+]=[N-]
InChIInChI=1S/C22H25N3O6/c1-16(27)29-15-20(28)22(31-14-18-10-6-3-7-11-18)21(19(12-26)24-25-23)30-13-17-8-4-2-5-9-17/h2-12,19-22,28H,13-15H2,1H3/t19-,20+,21+,22+/m0/s1
InChIKeyXDLKJAHSHRLZAC-DXBBTUNJSA-N
XLogP2.96
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Analyze [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] 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,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
CID 132554864
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
3-azido-2-phenylmethoxypropanal
CID 130004617
[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate (CID 172882942) is [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)N=[N+]=[N-].
What is the InChIKey of [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate?
The InChIKey is XDLKJAHSHRLZAC-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-16(27)29-15-20(28)22(31-14-18-10-6-3-7-11-18)21(19(12-26)24-25-23)30-13-17-8-4-2-5-9-17/h2-12,19-22,28H,13-15H2,1H3/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate?
[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate has a molecular weight of 427.46 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate is sourced from PubChem (CID 172882942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).