(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

C13H14FN3O4 — CID 91255536

IUPAC(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
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F
InChIInChI=1S/C13H14FN3O4/c14-12-9(16-17-15)10(18)11-8(20-12)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9-,10-,11+,12-,13?/m1/s1
InChIKeyBAQFXPDYZUPBHN-QWBLNCPTSA-N
MW295.27 g/mol
LogP1.83
Rot. Bonds2

About (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

(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 (PubChem CID 91255536) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91255536
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name(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
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F
InChIInChI=1S/C13H14FN3O4/c14-12-9(16-17-15)10(18)11-8(20-12)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9-,10-,11+,12-,13?/m1/s1
InChIKeyBAQFXPDYZUPBHN-QWBLNCPTSA-N
XLogP1.83
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,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 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,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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1F.
What is the InChIKey of (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?
The InChIKey is BAQFXPDYZUPBHN-QWBLNCPTSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-12-9(16-17-15)10(18)11-8(20-12)6-19-13(21-11)7-4-2-1-3-5-7/h1-5,8-13,18H,6H2/t8-,9-,10-,11+,12-,13?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 295.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91255536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).