(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

C22H22F3N3O7 — CID 167285981

IUPAC(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
SMILESCC1(C)OC[C@H]2O[C@]34CCC(O3)[C@H](C(=O)O)O[C@@H]4[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C22H22F3N3O7/c1-21(2)31-8-14-17(35-21)16(19-22(34-14)4-3-13(33-22)18(32-19)20(29)30)28-7-12(26-27-28)9-5-10(23)15(25)11(24)6-9/h5-7,13-14,16-19H,3-4,8H2,1-2H3,(H,29,30)/t13?,14-,16+,17+,18-,19-,22+/m1/s1
InChIKeyKFTUMJUFKOFFFB-QQHPDCEVSA-N
MW497.43 g/mol
LogP2.18
Rot. Bonds3

About (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

(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 (PubChem CID 167285981) has the molecular formula C22H22F3N3O7 and a molecular weight of 497.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167285981
Molecular FormulaC22H22F3N3O7
Molecular Weight497.43 g/mol
Exact Mass497.14
IUPAC Name(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
SMILESCC1(C)OC[C@H]2O[C@]34CCC(O3)[C@H](C(=O)O)O[C@@H]4[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C22H22F3N3O7/c1-21(2)31-8-14-17(35-21)16(19-22(34-14)4-3-13(33-22)18(32-19)20(29)30)28-7-12(26-27-28)9-5-10(23)15(25)11(24)6-9/h5-7,13-14,16-19H,3-4,8H2,1-2H3,(H,29,30)/t13?,14-,16+,17+,18-,19-,22+/m1/s1
InChIKeyKFTUMJUFKOFFFB-QQHPDCEVSA-N
XLogP2.18
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
[(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
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,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
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
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
[(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
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
(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142552211
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]2O[C@]34CCC(O3)[C@H](C(=O)O)O[C@@H]4[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is KFTUMJUFKOFFFB-QQHPDCEVSA-N. The full InChI is InChI=1S/C22H22F3N3O7/c1-21(2)31-8-14-17(35-21)16(19-22(34-14)4-3-13(33-22)18(32-19)20(29)30)28-7-12(26-27-28)9-5-10(23)15(25)11(24)6-9/h5-7,13-14,16-19H,3-4,8H2,1-2H3,(H,29,30)/t13?,14-,16+,17+,18-,19-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167285981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).