(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

C21H14F6O4 — CID 102347581

IUPAC(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3cccc(C(F)(F)F)c3)O[C@@H](c3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C21H14F6O4/c22-20(23,24)14-5-1-3-12(9-14)16-11-19(8-7-17(28)30-19)31-18(29-16)13-4-2-6-15(10-13)21(25,26)27/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1
InChIKeyIGYFAKODNZBODR-UHOSZYNNSA-N
MW444.33 g/mol
LogP5.71
Rot. Bonds2

About (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (PubChem CID 102347581) has the molecular formula C21H14F6O4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
PubChem CID102347581
Molecular FormulaC21H14F6O4
Molecular Weight444.33 g/mol
Exact Mass444.08
IUPAC Name(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3cccc(C(F)(F)F)c3)O[C@@H](c3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C21H14F6O4/c22-20(23,24)14-5-1-3-12(9-14)16-11-19(8-7-17(28)30-19)31-18(29-16)13-4-2-6-15(10-13)21(25,26)27/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1
InChIKeyIGYFAKODNZBODR-UHOSZYNNSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (CID 102347581) is (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is O=C1C=C[C@]2(C[C@@H](c3cccc(C(F)(F)F)c3)O[C@@H](c3cccc(C(F)(F)F)c3)O2)O1.
What is the InChIKey of (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is IGYFAKODNZBODR-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H14F6O4/c22-20(23,24)14-5-1-3-12(9-14)16-11-19(8-7-17(28)30-19)31-18(29-16)13-4-2-6-15(10-13)21(25,26)27/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1.
What are the key properties of (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
(5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 444.33 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 102347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).