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

C21H16F6O4 — CID 118708812

IUPAC(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one
SMILESO=C1CC[C@]2(C[C@@H](c3cccc(C(F)(F)F)c3)O[C@@H](c3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C21H16F6O4/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/h1-6,9-10,16,18H,7-8,11H2/t16-,18+,19-/m0/s1
InChIKeyWGXNQJFECYGSLA-UHOSZYNNSA-N
MW446.34 g/mol
LogP5.93
Rot. Bonds2

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

(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one (PubChem CID 118708812) has the molecular formula C21H16F6O4 and a molecular weight of 446.34 g/mol. Its IUPAC name is (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one
PubChem CID118708812
Molecular FormulaC21H16F6O4
Molecular Weight446.34 g/mol
Exact Mass446.10
IUPAC Name(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one
SMILESO=C1CC[C@]2(C[C@@H](c3cccc(C(F)(F)F)c3)O[C@@H](c3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C21H16F6O4/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/h1-6,9-10,16,18H,7-8,11H2/t16-,18+,19-/m0/s1
InChIKeyWGXNQJFECYGSLA-UHOSZYNNSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one (CID 118708812) is (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one is O=C1CC[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 (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one?
The InChIKey is WGXNQJFECYGSLA-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H16F6O4/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/h1-6,9-10,16,18H,7-8,11H2/t16-,18+,19-/m0/s1.
What are the key properties of (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one?
(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one has a molecular weight of 446.34 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 118708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).