(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

C24H28F3N3O7 — CID 166457134

IUPAC(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
SMILESC[C@@H](O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCCO2)C(=O)O
InChIInChI=1S/C24H28F3N3O7/c1-12(22(31)32)35-21-19(30-10-16(28-29-30)13-8-14(25)18(27)15(26)9-13)20-17(11-34-23(2,3)37-20)36-24(21)6-4-5-7-33-24/h8-10,12,17,19-21H,4-7,11H2,1-3H3,(H,31,32)/t12-,17-,19+,20+,21-,24+/m1/s1
InChIKeyHLUJBZSYRLVROI-WJQZWEFISA-N
MW527.50 g/mol
LogP3.21
Rot. Bonds5

About (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

(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 (PubChem CID 166457134) has the molecular formula C24H28F3N3O7 and a molecular weight of 527.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166457134
Molecular FormulaC24H28F3N3O7
Molecular Weight527.50 g/mol
Exact Mass527.19
IUPAC Name(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
SMILESC[C@@H](O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCCO2)C(=O)O
InChIInChI=1S/C24H28F3N3O7/c1-12(22(31)32)35-21-19(30-10-16(28-29-30)13-8-14(25)18(27)15(26)9-13)20-17(11-34-23(2,3)37-20)36-24(21)6-4-5-7-33-24/h8-10,12,17,19-21H,4-7,11H2,1-3H3,(H,31,32)/t12-,17-,19+,20+,21-,24+/m1/s1
InChIKeyHLUJBZSYRLVROI-WJQZWEFISA-N
XLogP3.21
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@]12CCCCO2)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HLUJBZSYRLVROI-WJQZWEFISA-N. The full InChI is InChI=1S/C24H28F3N3O7/c1-12(22(31)32)35-21-19(30-10-16(28-29-30)13-8-14(25)18(27)15(26)9-13)20-17(11-34-23(2,3)37-20)36-24(21)6-4-5-7-33-24/h8-10,12,17,19-21H,4-7,11H2,1-3H3,(H,31,32)/t12-,17-,19+,20+,21-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166457134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).