(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one

C24H23F3O2 — CID 132550729

IUPAC(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one
SMILESO=C1c2ccccc2CCC12[C@@H](CCO)C(c1ccccc1)=CC[C@H]2C(F)(F)F
InChIInChI=1S/C24H23F3O2/c25-24(26,27)21-11-10-18(16-6-2-1-3-7-16)20(13-15-28)23(21)14-12-17-8-4-5-9-19(17)22(23)29/h1-10,20-21,28H,11-15H2/t20-,21+,23?/m0/s1
InChIKeyCSRUXUKSXWDNFM-ZOAFEQKISA-N
MW400.44 g/mol
LogP5.47
Rot. Bonds3

About (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one

(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one (PubChem CID 132550729) has the molecular formula C24H23F3O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one.

Molecular Properties

Compound Name(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one
PubChem CID132550729
Molecular FormulaC24H23F3O2
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one
SMILESO=C1c2ccccc2CCC12[C@@H](CCO)C(c1ccccc1)=CC[C@H]2C(F)(F)F
InChIInChI=1S/C24H23F3O2/c25-24(26,27)21-11-10-18(16-6-2-1-3-7-16)20(13-15-28)23(21)14-12-17-8-4-5-9-19(17)22(23)29/h1-10,20-21,28H,11-15H2/t20-,21+,23?/m0/s1
InChIKeyCSRUXUKSXWDNFM-ZOAFEQKISA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one
CID 122368203
2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10777325
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 135073257
(2S)-2-ethyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10774110
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
(2R)-2-bromo-2-[(S)-bromo(phenyl)methyl]-3,4-dihydronaphthalen-1-one
CID 6995220
2-fluoro-1-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 154665120
2-hydroxy-2-[(E)-2-methylpent-3-en-2-yl]-3,4-dihydronaphthalen-1-one
CID 10966763
(2R)-2-hydroxy-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 100988945

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one?
The IUPAC name of (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one (CID 132550729) is (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one.
What is the SMILES notation for (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one?
The canonical SMILES for (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one is O=C1c2ccccc2CCC12[C@@H](CCO)C(c1ccccc1)=CC[C@H]2C(F)(F)F.
What is the InChIKey of (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one?
The InChIKey is CSRUXUKSXWDNFM-ZOAFEQKISA-N. The full InChI is InChI=1S/C24H23F3O2/c25-24(26,27)21-11-10-18(16-6-2-1-3-7-16)20(13-15-28)23(21)14-12-17-8-4-5-9-19(17)22(23)29/h1-10,20-21,28H,11-15H2/t20-,21+,23?/m0/s1.
What are the key properties of (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one?
(4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one has a molecular weight of 400.44 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S)-6'-(2-hydroxyethyl)-1'-phenyl-4'-(trifluoromethyl)spiro[3,4-dihydronaphthalene-2,5'-cyclohexene]-1-one is sourced from PubChem (CID 132550729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).