[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate

C20H14F10O7 — CID 58040836

IUPAC[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC(c4c(F)c(F)c(C(F)(F)F)c(F)c4F)OC3OC12)C(F)(F)F
InChIInChI=1S/C20H14F10O7/c1-3-18(2,20(28,29)30)17(32)36-12-10-11(33-14(12)31)13-16(34-10)37-15(35-13)4-6(21)8(23)5(19(25,26)27)9(24)7(4)22/h10-13,15-16H,3H2,1-2H3
InChIKeyVBDXZLYERFTLSJ-UHFFFAOYSA-N
MW556.31 g/mol
LogP4.22
Rot. Bonds4

About [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate

[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58040836) has the molecular formula C20H14F10O7 and a molecular weight of 556.31 g/mol. Its IUPAC name is [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58040836
Molecular FormulaC20H14F10O7
Molecular Weight556.31 g/mol
Exact Mass556.06
IUPAC Name[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC(c4c(F)c(F)c(C(F)(F)F)c(F)c4F)OC3OC12)C(F)(F)F
InChIInChI=1S/C20H14F10O7/c1-3-18(2,20(28,29)30)17(32)36-12-10-11(33-14(12)31)13-16(34-10)37-15(35-13)4-6(21)8(23)5(19(25,26)27)9(24)7(4)22/h10-13,15-16H,3H2,1-2H3
InChIKeyVBDXZLYERFTLSJ-UHFFFAOYSA-N
XLogP4.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58040836) is [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C(=O)OC2C3OC(c4c(F)c(F)c(C(F)(F)F)c(F)c4F)OC3OC12)C(F)(F)F.
What is the InChIKey of [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is VBDXZLYERFTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F10O7/c1-3-18(2,20(28,29)30)17(32)36-12-10-11(33-14(12)31)13-16(34-10)37-15(35-13)4-6(21)8(23)5(19(25,26)27)9(24)7(4)22/h10-13,15-16H,3H2,1-2H3.
What are the key properties of [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 556.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-oxo-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58040836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).