(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

C13H15N3O5 — CID 54384399

IUPAC(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O
InChIInChI=1S/C13H15N3O5/c14-16-15-9-10(17)11-8(20-12(9)18)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyVCFFPGIQAWNVAI-FDUWWSHESA-N
MW293.28 g/mol
LogP0.86
Rot. Bonds2

About (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (PubChem CID 54384399) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
PubChem CID54384399
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O
InChIInChI=1S/C13H15N3O5/c14-16-15-9-10(17)11-8(20-12(9)18)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyVCFFPGIQAWNVAI-FDUWWSHESA-N
XLogP0.86
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol with MolForge

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Related Compounds

(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 11277795
(4aR,6S,7R,8R,8aR)-7-azido-6-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91255536
(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
(6S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91328636
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 132916913
(4aR,6R,7R,8R,8aR)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 15343436
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 22883719
(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
7-amino-6-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59773142

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (CID 54384399) is (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
The InChIKey is VCFFPGIQAWNVAI-FDUWWSHESA-N. The full InChI is InChI=1S/C13H15N3O5/c14-16-15-9-10(17)11-8(20-12(9)18)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9-,10-,11-,12-,13?/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?
(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol has a molecular weight of 293.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is sourced from PubChem (CID 54384399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).