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

C20H18N6O5 — CID 51055879

IUPAC[(4aR,6R,7S,8R,8aS)-7,8-diazido-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]2COC(c3ccccc3)O[C@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H18N6O5/c21-25-23-15-16(24-26-22)20(31-18(27)12-7-3-1-4-8-12)29-14-11-28-19(30-17(14)15)13-9-5-2-6-10-13/h1-10,14-17,19-20H,11H2/t14-,15-,16+,17-,19?,20-/m1/s1
InChIKeyWMSOHAHRYBEULU-ONLUYXPGSA-N
MW422.40 g/mol
LogP4.04
Rot. Bonds5

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

[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (PubChem CID 51055879) has the molecular formula C20H18N6O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.

Molecular Properties

Compound Name[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
PubChem CID51055879
Molecular FormulaC20H18N6O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name[(4aR,6R,7S,8R,8aS)-7,8-diazido-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]2COC(c3ccccc3)O[C@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H18N6O5/c21-25-23-15-16(24-26-22)20(31-18(27)12-7-3-1-4-8-12)29-14-11-28-19(30-17(14)15)13-9-5-2-6-10-13/h1-10,14-17,19-20H,11H2/t14-,15-,16+,17-,19?,20-/m1/s1
InChIKeyWMSOHAHRYBEULU-ONLUYXPGSA-N
XLogP4.04
TPSA151.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
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 [(4aR,6R,7S,8R,8aS)-7,8-diazido-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,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11670967
[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 102239668
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
[(7S,8R,8aS)-7-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-oxo-2-phenylacetate
CID 140765703
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The IUPAC name of [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (CID 51055879) is [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.
What is the SMILES notation for [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The canonical SMILES for [(4aR,6R,7S,8R,8aS)-7,8-diazido-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]2COC(c3ccccc3)O[C@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The InChIKey is WMSOHAHRYBEULU-ONLUYXPGSA-N. The full InChI is InChI=1S/C20H18N6O5/c21-25-23-15-16(24-26-22)20(31-18(27)12-7-3-1-4-8-12)29-14-11-28-19(30-17(14)15)13-9-5-2-6-10-13/h1-10,14-17,19-20H,11H2/t14-,15-,16+,17-,19?,20-/m1/s1.
What are the key properties of [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate has a molecular weight of 422.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is sourced from PubChem (CID 51055879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).