[(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

C21H20F6O7 — CID 59371082

IUPAC[(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
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)O[C@H]3O[C@@H]21
InChIInChI=1S/C21H20F6O7/c1-4-19(2,3)18(29)33-13-11-12(30-15(13)28)14-17(31-11)34-16(32-14)8-5-9(20(22,23)24)7-10(6-8)21(25,26)27/h5-7,11-14,16-17H,4H2,1-3H3/t11-,12-,13-,14+,16?,17+/m0/s1
InChIKeyLZDCQJNLVGHYHV-UPUHNGDASA-N
MW498.37 g/mol
LogP4.14
Rot. Bonds4

About [(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

[(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 (PubChem CID 59371082) has the molecular formula C21H20F6O7 and a molecular weight of 498.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59371082
Molecular FormulaC21H20F6O7
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)O[C@H]3O[C@@H]21
InChIInChI=1S/C21H20F6O7/c1-4-19(2,3)18(29)33-13-11-12(30-15(13)28)14-17(31-11)34-16(32-14)8-5-9(20(22,23)24)7-10(6-8)21(25,26)27/h5-7,11-14,16-17H,4H2,1-3H3/t11-,12-,13-,14+,16?,17+/m0/s1
InChIKeyLZDCQJNLVGHYHV-UPUHNGDASA-N
XLogP4.14
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)O[C@H]3O[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is LZDCQJNLVGHYHV-UPUHNGDASA-N. The full InChI is InChI=1S/C21H20F6O7/c1-4-19(2,3)18(29)33-13-11-12(30-15(13)28)14-17(31-11)34-16(32-14)8-5-9(20(22,23)24)7-10(6-8)21(25,26)27/h5-7,11-14,16-17H,4H2,1-3H3/t11-,12-,13-,14+,16?,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 498.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59371082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).