6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

C23H29FO4 — CID 67925933

IUPAC6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(C=CC2CC(O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3
InChIKeyKMCIXVDGADONMG-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.43
Rot. Bonds4

About 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67925933) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67925933
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(C=CC2CC(O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3
InChIKeyKMCIXVDGADONMG-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Related Compounds

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L 645164
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CID 5468230
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
(4R,6S)-6-[(E)-2-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 13553304
6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461273
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
(4R,6S)-6-[(E)-2-[2,4-difluoro-6-(4-fluorophenyl)phenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73348388
(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73351460
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73356011
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
4-Hydroxy-6-styryl-tetrahydro-pyran-2-one
CID 11106830

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 67925933) is 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is COC1(C)CC(c2ccc(F)cc2)=C(C=CC2CC(O)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KMCIXVDGADONMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3.
What are the key properties of 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 388.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67925933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).