methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate

C24H28F3N3O7 — CID 166457459

IUPACmethyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CC(C)CO2
InChIInChI=1S/C24H28F3N3O7/c1-12-7-24(35-9-12)22(33-11-18(31)32-4)20(21-17(36-24)10-34-23(2,3)37-21)30-8-16(28-29-30)13-5-14(25)19(27)15(26)6-13/h5-6,8,12,17,20-22H,7,9-11H2,1-4H3/t12?,17-,20+,21+,22-,24+/m1/s1
InChIKeyWLANJYOBEFQWMJ-WTTJHZPBSA-N
MW527.50 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate

methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate (PubChem CID 166457459) has the molecular formula C24H28F3N3O7 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate
PubChem CID166457459
Molecular FormulaC24H28F3N3O7
Molecular Weight527.50 g/mol
Exact Mass527.19
IUPAC Namemethyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CC(C)CO2
InChIInChI=1S/C24H28F3N3O7/c1-12-7-24(35-9-12)22(33-11-18(31)32-4)20(21-17(36-24)10-34-23(2,3)37-21)30-8-16(28-29-30)13-5-14(25)19(27)15(26)6-13/h5-6,8,12,17,20-22H,7,9-11H2,1-4H3/t12?,17-,20+,21+,22-,24+/m1/s1
InChIKeyWLANJYOBEFQWMJ-WTTJHZPBSA-N
XLogP2.76
TPSA103.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate with MolForge

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Related Compounds

methyl (2R)-2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxypropanoate
CID 166457208
methyl 2-[(4aR,6S,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoate
CID 174231526
(2R)-2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457134
2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457287
[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 156643735
(4aR,6R,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156637332
(1S,3R,8R,9S,10R,12R)-6,6-dimethyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-2,5,7,11,16-pentaoxatetracyclo[11.2.1.01,10.03,8]hexadecane-12-carboxylic acid
CID 167285981
[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl] 3-(trifluoromethyl)benzoate
CID 167285923
4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid
CID 164519004
1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 175838195
tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 158180731
methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 155005702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate?
The IUPAC name of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate (CID 166457459) is methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate is COC(=O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CC(C)CO2.
What is the InChIKey of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate?
The InChIKey is WLANJYOBEFQWMJ-WTTJHZPBSA-N. The full InChI is InChI=1S/C24H28F3N3O7/c1-12-7-24(35-9-12)22(33-11-18(31)32-4)20(21-17(36-24)10-34-23(2,3)37-21)30-8-16(28-29-30)13-5-14(25)19(27)15(26)6-13/h5-6,8,12,17,20-22H,7,9-11H2,1-4H3/t12?,17-,20+,21+,22-,24+/m1/s1.
What are the key properties of methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate?
methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate has a molecular weight of 527.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate is sourced from PubChem (CID 166457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).