methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C17H20FN3O6 — CID 138516829

IUPACmethyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](N2N=NCC2F)[C@H]1O
InChIInChI=1S/C17H20FN3O6/c1-24-16(23)15-13(22)12(21-11(18)7-19-20-21)14-10(26-15)8-25-17(27-14)9-5-3-2-4-6-9/h2-6,10-15,17,22H,7-8H2,1H3/t10-,11?,12-,13-,14+,15-,17?/m1/s1
InChIKeyVHXNTEBSIHKMLM-SGWBESOCSA-N
MW381.36 g/mol
LogP0.75
Rot. Bonds3

About methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 138516829) has the molecular formula C17H20FN3O6 and a molecular weight of 381.36 g/mol. Its IUPAC name is methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID138516829
Molecular FormulaC17H20FN3O6
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Namemethyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](N2N=NCC2F)[C@H]1O
InChIInChI=1S/C17H20FN3O6/c1-24-16(23)15-13(22)12(21-11(18)7-19-20-21)14-10(26-15)8-25-17(27-14)9-5-3-2-4-6-9/h2-6,10-15,17,22H,7-8H2,1H3/t10-,11?,12-,13-,14+,15-,17?/m1/s1
InChIKeyVHXNTEBSIHKMLM-SGWBESOCSA-N
XLogP0.75
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 138516829) is methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](N2N=NCC2F)[C@H]1O.
What is the InChIKey of methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is VHXNTEBSIHKMLM-SGWBESOCSA-N. The full InChI is InChI=1S/C17H20FN3O6/c1-24-16(23)15-13(22)12(21-11(18)7-19-20-21)14-10(26-15)8-25-17(27-14)9-5-3-2-4-6-9/h2-6,10-15,17,22H,7-8H2,1H3/t10-,11?,12-,13-,14+,15-,17?/m1/s1.
What are the key properties of methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 381.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6R,7R,8R,8aR)-8-(5-fluoro-4,5-dihydrotriazol-1-yl)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 138516829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).