[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate

C20H24F6O7 — CID 58040834

IUPAC[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CC(C(F)(F)F)CC(C(F)(F)F)C4)OC3OC12
InChIInChI=1S/C20H24F6O7/c1-4-17(2,3)16(28)31-12-10-11(29-14(12)27)13-15(30-10)33-18(32-13)6-8(19(21,22)23)5-9(7-18)20(24,25)26/h8-13,15H,4-7H2,1-3H3
InChIKeyPMNMLFPDHVCNMN-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.64
Rot. Bonds3

About [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate

[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate (PubChem CID 58040834) has the molecular formula C20H24F6O7 and a molecular weight of 490.39 g/mol. Its IUPAC name is [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate
PubChem CID58040834
Molecular FormulaC20H24F6O7
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CC(C(F)(F)F)CC(C(F)(F)F)C4)OC3OC12
InChIInChI=1S/C20H24F6O7/c1-4-17(2,3)16(28)31-12-10-11(29-14(12)27)13-15(30-10)33-18(32-13)6-8(19(21,22)23)5-9(7-18)20(24,25)26/h8-13,15H,4-7H2,1-3H3
InChIKeyPMNMLFPDHVCNMN-UHFFFAOYSA-N
XLogP3.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate (CID 58040834) is [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CC(C(F)(F)F)CC(C(F)(F)F)C4)OC3OC12.
What is the InChIKey of [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate?
The InChIKey is PMNMLFPDHVCNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6O7/c1-4-17(2,3)16(28)31-12-10-11(29-14(12)27)13-15(30-10)33-18(32-13)6-8(19(21,22)23)5-9(7-18)20(24,25)26/h8-13,15H,4-7H2,1-3H3.
What are the key properties of [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate?
[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate has a molecular weight of 490.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).