[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

C20H19N3O6 — CID 11749855

IUPAC[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C20H19N3O6/c21-23-22-15-16(24)17-14(11-26-19(28-17)13-9-5-2-6-10-13)27-20(15)29-18(25)12-7-3-1-4-8-12/h1-10,14-17,19-20,24H,11H2/t14-,15-,16-,17-,19-,20+/m1/s1
InChIKeyGCVLCGJLKSTICJ-HZLBELHRSA-N
MW397.39 g/mol
LogP2.72
Rot. Bonds4

About [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (PubChem CID 11749855) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
PubChem CID11749855
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C20H19N3O6/c21-23-22-15-16(24)17-14(11-26-19(28-17)13-9-5-2-6-10-13)27-20(15)29-18(25)12-7-3-1-4-8-12/h1-10,14-17,19-20,24H,11H2/t14-,15-,16-,17-,19-,20+/m1/s1
InChIKeyGCVLCGJLKSTICJ-HZLBELHRSA-N
XLogP2.72
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
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'}

Analyze [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate with MolForge

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Related Compounds

[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 134865884
[5-Acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 4332274
[(2S,3S,4S,5R,6S)-3-azido-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638759
[(2S,3R,4S,5R,6S)-3-azido-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137643795
(8-Hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) benzoate
CID 608434
Methyl 2-O-Benzoyl-4,6-di-O-benzylidene-a-D-glucopyranoside
CID 10927157
methyl 2-O-benzoyl-4,6-O-benzylidene-alpha-d-glucopyranoside
CID 14131161
6-O-Acetyl-2-azido-3,4-di-O-benzyl-2-deoxy-D-glucopyranose
CID 16210715
2-azido-3-O-benzyl-4,6-O-benzylidene-2-deoxy-d-glucopyranose
CID 56998802
[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70877300

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (CID 11749855) is [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The canonical SMILES for [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is [N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The InChIKey is GCVLCGJLKSTICJ-HZLBELHRSA-N. The full InChI is InChI=1S/C20H19N3O6/c21-23-22-15-16(24)17-14(11-26-19(28-17)13-9-5-2-6-10-13)27-20(15)29-18(25)12-7-3-1-4-8-12/h1-10,14-17,19-20,24H,11H2/t14-,15-,16-,17-,19-,20+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
[(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate has a molecular weight of 397.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is sourced from PubChem (CID 11749855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).