[(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

C29H27F6N3O6 — CID 167285923

IUPAC[(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
SMILESCC1(C)OC[C@H]2O[C@@]3(CCCCO3)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C29H27F6N3O6/c1-27(2)41-14-21-24(44-27)23(38-13-20(36-37-38)16-11-18(30)22(32)19(31)12-16)25(28(43-21)8-3-4-9-40-28)42-26(39)15-6-5-7-17(10-15)29(33,34)35/h5-7,10-13,21,23-25H,3-4,8-9,14H2,1-2H3/t21-,23+,24+,25-,28+/m1/s1
InChIKeyGBOGBOAKVBXTCW-WCKANXHBSA-N
MW627.54 g/mol
LogP5.59
Rot. Bonds4

About [(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

[(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 (PubChem CID 167285923) has the molecular formula C29H27F6N3O6 and a molecular weight of 627.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167285923
Molecular FormulaC29H27F6N3O6
Molecular Weight627.54 g/mol
Exact Mass627.18
IUPAC Name[(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
SMILESCC1(C)OC[C@H]2O[C@@]3(CCCCO3)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1
InChIInChI=1S/C29H27F6N3O6/c1-27(2)41-14-21-24(44-27)23(38-13-20(36-37-38)16-11-18(30)22(32)19(31)12-16)25(28(43-21)8-3-4-9-40-28)42-26(39)15-6-5-7-17(10-15)29(33,34)35/h5-7,10-13,21,23-25H,3-4,8-9,14H2,1-2H3/t21-,23+,24+,25-,28+/m1/s1
InChIKeyGBOGBOAKVBXTCW-WCKANXHBSA-N
XLogP5.59
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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
[(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate
CID 174231554
[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate
CID 166457300
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
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
CID 166457341
(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,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
[(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
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate
CID 166457408
(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
CID 166457333
2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
CID 166457279

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OC[C@H]2O[C@@]3(CCCCO3)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is GBOGBOAKVBXTCW-WCKANXHBSA-N. The full InChI is InChI=1S/C29H27F6N3O6/c1-27(2)41-14-21-24(44-27)23(38-13-20(36-37-38)16-11-18(30)22(32)19(31)12-16)25(28(43-21)8-3-4-9-40-28)42-26(39)15-6-5-7-17(10-15)29(33,34)35/h5-7,10-13,21,23-25H,3-4,8-9,14H2,1-2H3/t21-,23+,24+,25-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 627.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167285923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).