(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

C21H26F3N3O6Si — CID 156637332

IUPAC(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
SMILESCC1(C)OC[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C21H26F3N3O6Si/c1-21(2)30-9-14-17(32-21)16(18(33-34(3,4)5)19(31-14)20(28)29)27-8-13(25-26-27)10-6-11(22)15(24)12(23)7-10/h6-8,14,16-19H,9H2,1-5H3,(H,28,29)/t14-,16+,17+,18-,19-/m1/s1
InChIKeyWCBNDKHDUBOXPH-QFACEVIFSA-N
MW501.53 g/mol
LogP3.13
Rot. Bonds5

About (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

(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 (PubChem CID 156637332) has the molecular formula C21H26F3N3O6Si and a molecular weight of 501.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156637332
Molecular FormulaC21H26F3N3O6Si
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Name(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
SMILESCC1(C)OC[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C21H26F3N3O6Si/c1-21(2)30-9-14-17(32-21)16(18(33-34(3,4)5)19(31-14)20(28)29)27-8-13(25-26-27)10-6-11(22)15(24)12(23)7-10/h6-8,14,16-19H,9H2,1-5H3,(H,28,29)/t14-,16+,17+,18-,19-/m1/s1
InChIKeyWCBNDKHDUBOXPH-QFACEVIFSA-N
XLogP3.13
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is WCBNDKHDUBOXPH-QFACEVIFSA-N. The full InChI is InChI=1S/C21H26F3N3O6Si/c1-21(2)30-9-14-17(32-21)16(18(33-34(3,4)5)19(31-14)20(28)29)27-8-13(25-26-27)10-6-11(22)15(24)12(23)7-10/h6-8,14,16-19H,9H2,1-5H3,(H,28,29)/t14-,16+,17+,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156637332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).