7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C17H17F3O3 — CID 85370530

IUPAC7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1C(O)CCC2C(=O)C(c3cccc(C(F)(F)F)c3)=COC21
InChIInChI=1S/C17H17F3O3/c1-9-14(21)6-5-12-15(22)13(8-23-16(9)12)10-3-2-4-11(7-10)17(18,19)20/h2-4,7-9,12,14,16,21H,5-6H2,1H3
InChIKeyFBYLHTBRARRAHQ-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.42
Rot. Bonds1

About 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 85370530) has the molecular formula C17H17F3O3 and a molecular weight of 326.31 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID85370530
Molecular FormulaC17H17F3O3
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1C(O)CCC2C(=O)C(c3cccc(C(F)(F)F)c3)=COC21
InChIInChI=1S/C17H17F3O3/c1-9-14(21)6-5-12-15(22)13(8-23-16(9)12)10-3-2-4-11(7-10)17(18,19)20/h2-4,7-9,12,14,16,21H,5-6H2,1H3
InChIKeyFBYLHTBRARRAHQ-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 85370530) is 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1C(O)CCC2C(=O)C(c3cccc(C(F)(F)F)c3)=COC21.
What is the InChIKey of 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is FBYLHTBRARRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3/c1-9-14(21)6-5-12-15(22)13(8-23-16(9)12)10-3-2-4-11(7-10)17(18,19)20/h2-4,7-9,12,14,16,21H,5-6H2,1H3.
What are the key properties of 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 326.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 85370530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).