(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C17H22FN3O6 — CID 167063372

IUPAC(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC/N=N/N(F)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2OC(C(=O)O)[C@@H]1OC
InChIInChI=1S/C17H22FN3O6/c1-3-19-20-21(18)12-13-11(26-15(16(22)23)14(12)24-2)9-25-17(27-13)10-7-5-4-6-8-10/h4-8,11-15,17H,3,9H2,1-2H3,(H,22,23)/b20-19+/t11-,12+,13+,14-,15?,17?/m1/s1
InChIKeyNIXNJXWACXQXEB-RWIFZCJMSA-N
MW383.38 g/mol
LogP1.91
Rot. Bonds6

About (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 167063372) has the molecular formula C17H22FN3O6 and a molecular weight of 383.38 g/mol. Its IUPAC name is (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID167063372
Molecular FormulaC17H22FN3O6
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC/N=N/N(F)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2OC(C(=O)O)[C@@H]1OC
InChIInChI=1S/C17H22FN3O6/c1-3-19-20-21(18)12-13-11(26-15(16(22)23)14(12)24-2)9-25-17(27-13)10-7-5-4-6-8-10/h4-8,11-15,17H,3,9H2,1-2H3,(H,22,23)/b20-19+/t11-,12+,13+,14-,15?,17?/m1/s1
InChIKeyNIXNJXWACXQXEB-RWIFZCJMSA-N
XLogP1.91
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
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'}

Analyze (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 167063372) is (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is CC/N=N/N(F)[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2OC(C(=O)O)[C@@H]1OC.
What is the InChIKey of (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is NIXNJXWACXQXEB-RWIFZCJMSA-N. The full InChI is InChI=1S/C17H22FN3O6/c1-3-19-20-21(18)12-13-11(26-15(16(22)23)14(12)24-2)9-25-17(27-13)10-7-5-4-6-8-10/h4-8,11-15,17H,3,9H2,1-2H3,(H,22,23)/b20-19+/t11-,12+,13+,14-,15?,17?/m1/s1.
What are the key properties of (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 167063372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).