(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

C14H15N3O6 — CID 138516573

IUPAC(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
SMILES[N-]=[N+]=NC1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C14H15N3O6/c15-17-16-9-10(18)12(13(19)20)22-8-6-21-14(23-11(8)9)7-4-2-1-3-5-7/h1-5,8-12,14,18H,6H2,(H,19,20)/t8-,9?,10-,11+,12-,14+/m1/s1
InChIKeyGZDBXXYWIIBIND-VBRBQEPKSA-N
MW321.29 g/mol
LogP0.99
Rot. Bonds3

About (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

(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 (PubChem CID 138516573) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138516573
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name(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
SMILES[N-]=[N+]=NC1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C14H15N3O6/c15-17-16-9-10(18)12(13(19)20)22-8-6-21-14(23-11(8)9)7-4-2-1-3-5-7/h1-5,8-12,14,18H,6H2,(H,19,20)/t8-,9?,10-,11+,12-,14+/m1/s1
InChIKeyGZDBXXYWIIBIND-VBRBQEPKSA-N
XLogP0.99
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.99
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 (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 with MolForge

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Related Compounds

(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
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 138516566
(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,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
(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
(2R,4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11567191
(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
[(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [N-]=[N+]=NC1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of (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?
The InChIKey is GZDBXXYWIIBIND-VBRBQEPKSA-N. The full InChI is InChI=1S/C14H15N3O6/c15-17-16-9-10(18)12(13(19)20)22-8-6-21-14(23-11(8)9)7-4-2-1-3-5-7/h1-5,8-12,14,18H,6H2,(H,19,20)/t8-,9?,10-,11+,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138516573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).