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

C23H29FO4 — CID 67921471

IUPAC(4S,6R)-6-[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=C[C@H]2C[C@H](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/t17-,18-,23?/m0/s1
InChIKeyKMCIXVDGADONMG-JOHXPNBHSA-N
MW388.48 g/mol
LogP4.43
Rot. Bonds4

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

(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67921471) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67921471
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(4S,6R)-6-[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=C[C@H]2C[C@H](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/t17-,18-,23?/m0/s1
InChIKeyKMCIXVDGADONMG-JOHXPNBHSA-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

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Related Compounds

6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
8-(4-fluorophenyl)-9-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3,10,10-tetramethylspiro[5.5]undec-8-ene-1,5-dione
CID 67938574
(4S,6R)-6-[2-[8-(4-fluorophenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367343
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923652
(4S,6R)-6-[2-[8-(4-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367264
(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88615917
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929099
(4R,6S)-6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1,5,8,8-tetramethyl-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929109
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 67921471) is (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-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=C[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KMCIXVDGADONMG-JOHXPNBHSA-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/t17-,18-,23?/m0/s1.
What are the key properties of (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-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 (4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67921471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).