(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

C17H11F3O3 — CID 122204133

IUPAC(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCC1=CC(=O)C=C[C@]12OC(=O)C(C(F)(F)F)=C2c1ccccc1
InChIInChI=1S/C17H11F3O3/c1-10-9-12(21)7-8-16(10)13(11-5-3-2-4-6-11)14(15(22)23-16)17(18,19)20/h2-9H,1H3/t16-/m0/s1
InChIKeyNQPPOLFYMBBVRU-INIZCTEOSA-N
MW320.27 g/mol
LogP3.38
Rot. Bonds1

About (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 122204133) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID122204133
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCC1=CC(=O)C=C[C@]12OC(=O)C(C(F)(F)F)=C2c1ccccc1
InChIInChI=1S/C17H11F3O3/c1-10-9-12(21)7-8-16(10)13(11-5-3-2-4-6-11)14(15(22)23-16)17(18,19)20/h2-9H,1H3/t16-/m0/s1
InChIKeyNQPPOLFYMBBVRU-INIZCTEOSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 122204133) is (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is CC1=CC(=O)C=C[C@]12OC(=O)C(C(F)(F)F)=C2c1ccccc1.
What is the InChIKey of (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is NQPPOLFYMBBVRU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11F3O3/c1-10-9-12(21)7-8-16(10)13(11-5-3-2-4-6-11)14(15(22)23-16)17(18,19)20/h2-9H,1H3/t16-/m0/s1.
What are the key properties of (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
(5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 320.27 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methyl-4-phenyl-3-(trifluoromethyl)-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 122204133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).