2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C21H27F3O9 — CID 89458653

IUPAC2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OCC(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C21H27F3O9/c1-4-19(2,3)18(27)31-13-11-12(29-16(13)26)14-17(30-11)33-20(32-14)7-5-10(6-8-20)15(25)28-9-21(22,23)24/h10-14,17H,4-9H2,1-3H3
InChIKeySBILZOFTDQJQLE-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.39
Rot. Bonds5

About 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 89458653) has the molecular formula C21H27F3O9 and a molecular weight of 480.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID89458653
Molecular FormulaC21H27F3O9
Molecular Weight480.43 g/mol
Exact Mass480.16
IUPAC Name2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OCC(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C21H27F3O9/c1-4-19(2,3)18(27)31-13-11-12(29-16(13)26)14-17(30-11)33-20(32-14)7-5-10(6-8-20)15(25)28-9-21(22,23)24/h10-14,17H,4-9H2,1-3H3
InChIKeySBILZOFTDQJQLE-UHFFFAOYSA-N
XLogP2.39
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate with MolForge

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Related Compounds

(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate
CID 58445669
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
CID 159040922
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate
CID 90779100
2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 158688131
(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 58226025
trimethylsilylmethyl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2',2'-difluoro-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,5'-cyclopentane]-1'-carboxylate
CID 58445728
[(1S,2R,6R,8S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 59371082
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
[4-methyl-10-oxo-4-[4-oxo-5-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]pentyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 90292273
(2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate
CID 161204370
[(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;[6-[hydroperoxy-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 159049133
[5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] 2,2-dimethylbutanoate
CID 58445587

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 89458653) is 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OCC(F)(F)F)CC4)OC3OC12.
What is the InChIKey of 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is SBILZOFTDQJQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O9/c1-4-19(2,3)18(27)31-13-11-12(29-16(13)26)14-17(30-11)33-20(32-14)7-5-10(6-8-20)15(25)28-9-21(22,23)24/h10-14,17H,4-9H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 89458653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).