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

C23H29FO3 — CID 14651086

IUPAC(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(c2ccc(F)cc2)=C(/C=C/[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO3/c1-22(2)13-19(15-5-7-16(24)8-6-15)20(23(3,4)14-22)10-9-18-11-17(25)12-21(26)27-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-/m0/s1
InChIKeyDBMCOLOFHVZGHQ-VCVRMXLYSA-N
MW372.48 g/mol
LogP5.05
Rot. Bonds3

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

(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14651086) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14651086
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(c2ccc(F)cc2)=C(/C=C/[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO3/c1-22(2)13-19(15-5-7-16(24)8-6-15)20(23(3,4)14-22)10-9-18-11-17(25)12-21(26)27-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-/m0/s1
InChIKeyDBMCOLOFHVZGHQ-VCVRMXLYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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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-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73352930
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
CID 73354437
(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
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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14651086) is (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC1(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-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is DBMCOLOFHVZGHQ-VCVRMXLYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-22(2)13-19(15-5-7-16(24)8-6-15)20(23(3,4)14-22)10-9-18-11-17(25)12-21(26)27-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 372.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14651086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).