2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H27FO4 — CID 4639904

IUPAC2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(F)c2)=C(O)C1
InChIInChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3
InChIKeyGTBOSTQVIUMOFV-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.31
Rot. Bonds3

About 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 4639904) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID4639904
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(F)c2)=C(O)C1
InChIInChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3
InChIKeyGTBOSTQVIUMOFV-UHFFFAOYSA-N
XLogP5.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134118676
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 5322411
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2837915
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
CID 10473733
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate
CID 71600357
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868
3-[(3-fluorophenyl)-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
CID 54703511
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4127688
4-[(3-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3164617
(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
CID 919187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 4639904) is 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(F)c2)=C(O)C1.
What is the InChIKey of 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is GTBOSTQVIUMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3.
What are the key properties of 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 386.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 4639904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).