[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

C23H30F6O9 — CID 90292273

IUPAC[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
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)COCC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C23H30F6O9/c1-5-20(2,3)19(32)36-15-13-14(34-17(15)31)16-18(35-13)38-21(4,37-16)8-6-7-11(30)9-33-10-12(22(24,25)26)23(27,28)29/h12-16,18H,5-10H2,1-4H3
InChIKeyUMUZVOVQZCOPNU-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.61
Rot. Bonds11

About [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

[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 (PubChem CID 90292273) has the molecular formula C23H30F6O9 and a molecular weight of 564.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90292273
Molecular FormulaC23H30F6O9
Molecular Weight564.47 g/mol
Exact Mass564.18
IUPAC Name[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
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)COCC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C23H30F6O9/c1-5-20(2,3)19(32)36-15-13-14(34-17(15)31)16-18(35-13)38-21(4,37-16)8-6-7-11(30)9-33-10-12(22(24,25)26)23(27,28)29/h12-16,18H,5-10H2,1-4H3
InChIKeyUMUZVOVQZCOPNU-UHFFFAOYSA-N
XLogP3.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)COCC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of [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?
The InChIKey is UMUZVOVQZCOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6O9/c1-5-20(2,3)19(32)36-15-13-14(34-17(15)31)16-18(35-13)38-21(4,37-16)8-6-7-11(30)9-33-10-12(22(24,25)26)23(27,28)29/h12-16,18H,5-10H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 564.47 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90292273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).