(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C15H18FN3O6 — CID 167063427

IUPAC(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESC/N=N/N(F)[C@@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C15H18FN3O6/c1-17-18-19(16)10-11(20)13(14(21)22)24-9-7-23-15(25-12(9)10)8-5-3-2-4-6-8/h2-6,9-13,15,20H,7H2,1H3,(H,21,22)/b18-17+/t9-,10-,11-,12+,13-,15+/m1/s1
InChIKeyCDEJYGZKGBYFEV-LPKGSQHHSA-N
MW355.32 g/mol
LogP0.87
Rot. Bonds4

About (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 167063427) has the molecular formula C15H18FN3O6 and a molecular weight of 355.32 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID167063427
Molecular FormulaC15H18FN3O6
Molecular Weight355.32 g/mol
Exact Mass355.12
IUPAC Name(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESC/N=N/N(F)[C@@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C15H18FN3O6/c1-17-18-19(16)10-11(20)13(14(21)22)24-9-7-23-15(25-12(9)10)8-5-3-2-4-6-8/h2-6,9-13,15,20H,7H2,1H3,(H,21,22)/b18-17+/t9-,10-,11-,12+,13-,15+/m1/s1
InChIKeyCDEJYGZKGBYFEV-LPKGSQHHSA-N
XLogP0.87
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 167063427) is (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is C/N=N/N(F)[C@@H]1[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,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is CDEJYGZKGBYFEV-LPKGSQHHSA-N. The full InChI is InChI=1S/C15H18FN3O6/c1-17-18-19(16)10-11(20)13(14(21)22)24-9-7-23-15(25-12(9)10)8-5-3-2-4-6-8/h2-6,9-13,15,20H,7H2,1H3,(H,21,22)/b18-17+/t9-,10-,11-,12+,13-,15+/m1/s1.
What are the key properties of (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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 355.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-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 167063427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).