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

C23H24F12O8 — CID 58040811

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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CC(C(F)(F)F)CC(C(F)(F)F)C4)OC3OC12
InChIInChI=1S/C23H24F12O8/c1-3-18(2,7-38-16(22(30,31)32)23(33,34)35)17(37)41-12-10-11(39-14(12)36)13-15(40-10)43-19(42-13)5-8(20(24,25)26)4-9(6-19)21(27,28)29/h8-13,15-16H,3-7H2,1-2H3
InChIKeySWPPIOJKGKKGAX-UHFFFAOYSA-N
MW656.41 g/mol
LogP5.13
Rot. Bonds6

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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (PubChem CID 58040811) has the molecular formula C23H24F12O8 and a molecular weight of 656.41 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.

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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
PubChem CID58040811
Molecular FormulaC23H24F12O8
Molecular Weight656.41 g/mol
Exact Mass656.13
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CC(C(F)(F)F)CC(C(F)(F)F)C4)OC3OC12
InChIInChI=1S/C23H24F12O8/c1-3-18(2,7-38-16(22(30,31)32)23(33,34)35)17(37)41-12-10-11(39-14(12)36)13-15(40-10)43-19(42-13)5-8(20(24,25)26)4-9(6-19)21(27,28)29/h8-13,15-16H,3-7H2,1-2H3
InChIKeySWPPIOJKGKKGAX-UHFFFAOYSA-N
XLogP5.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (CID 58040811) 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is CCC(C)(COC(C(F)(F)F)C(F)(F)F)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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The InChIKey is SWPPIOJKGKKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F12O8/c1-3-18(2,7-38-16(22(30,31)32)23(33,34)35)17(37)41-12-10-11(39-14(12)36)13-15(40-10)43-19(42-13)5-8(20(24,25)26)4-9(6-19)21(27,28)29/h8-13,15-16H,3-7H2,1-2H3.
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
[10-oxo-3',5'-bis(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate has a molecular weight of 656.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58040811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).