(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C20H22F3N3O7 — CID 167049978

IUPAC(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]2OC(C)(C)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C20H22F3N3O7/c1-8(27)31-17-15(16-13(32-18(17)19(28)29)7-30-20(2,3)33-16)26-6-12(24-25-26)9-4-10(21)14(23)11(22)5-9/h4-6,13,15-18,24-25H,7H2,1-3H3,(H,28,29)/t13-,15+,16+,17-,18-/m1/s1
InChIKeyUNQUAUNAVQJBDD-PLLDYVMSSA-N
MW473.40 g/mol
LogP1.03
Rot. Bonds4

About (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 167049978) has the molecular formula C20H22F3N3O7 and a molecular weight of 473.40 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID167049978
Molecular FormulaC20H22F3N3O7
Molecular Weight473.40 g/mol
Exact Mass473.14
IUPAC Name(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]2OC(C)(C)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C20H22F3N3O7/c1-8(27)31-17-15(16-13(32-18(17)19(28)29)7-30-20(2,3)33-16)26-6-12(24-25-26)9-4-10(21)14(23)11(22)5-9/h4-6,13,15-18,24-25H,7H2,1-3H3,(H,28,29)/t13-,15+,16+,17-,18-/m1/s1
InChIKeyUNQUAUNAVQJBDD-PLLDYVMSSA-N
XLogP1.03
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 167049978) is (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is CC(=O)O[C@@H]1[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]2OC(C)(C)OC[C@H]2O[C@H]1C(=O)O.
What is the InChIKey of (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is UNQUAUNAVQJBDD-PLLDYVMSSA-N. The full InChI is InChI=1S/C20H22F3N3O7/c1-8(27)31-17-15(16-13(32-18(17)19(28)29)7-30-20(2,3)33-16)26-6-12(24-25-26)9-4-10(21)14(23)11(22)5-9/h4-6,13,15-18,24-25H,7H2,1-3H3,(H,28,29)/t13-,15+,16+,17-,18-/m1/s1.
What are the key properties of (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 473.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 167049978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).