3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one

C22H19F3O2 — CID 134940106

IUPAC3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one
SMILESCC1=Cc2cc(C(F)(F)F)ccc2C12C(=O)c1ccc(C)cc1CC2(C)O
InChIInChI=1S/C22H19F3O2/c1-12-4-6-17-15(8-12)11-20(3,27)21(19(17)26)13(2)9-14-10-16(22(23,24)25)5-7-18(14)21/h4-10,27H,11H2,1-3H3
InChIKeyYDQRDSYFOJHPLW-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.86
Rot. Bonds

About 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one

3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one (PubChem CID 134940106) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one.

Molecular Properties

Compound Name3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one
PubChem CID134940106
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one
SMILESCC1=Cc2cc(C(F)(F)F)ccc2C12C(=O)c1ccc(C)cc1CC2(C)O
InChIInChI=1S/C22H19F3O2/c1-12-4-6-17-15(8-12)11-20(3,27)21(19(17)26)13(2)9-14-10-16(22(23,24)25)5-7-18(14)21/h4-10,27H,11H2,1-3H3
InChIKeyYDQRDSYFOJHPLW-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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15-Hydroxy-7-oxo-abieta-8,11,13-triene
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CID 101840046
18-R-4,15-dihydroxyabieta-8,11,13-trien-7-one
CID 78297552
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CID 91884799
(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione
CID 101260667
(1R,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101923613
(2R)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one?
The IUPAC name of 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one (CID 134940106) is 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one.
What is the SMILES notation for 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one?
The canonical SMILES for 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one is CC1=Cc2cc(C(F)(F)F)ccc2C12C(=O)c1ccc(C)cc1CC2(C)O.
What is the InChIKey of 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one?
The InChIKey is YDQRDSYFOJHPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-12-4-6-17-15(8-12)11-20(3,27)21(19(17)26)13(2)9-14-10-16(22(23,24)25)5-7-18(14)21/h4-10,27H,11H2,1-3H3.
What are the key properties of 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one?
3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one has a molecular weight of 372.39 g/mol, XLogP of 4.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one is sourced from PubChem (CID 134940106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).