(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one

C24H29F3O3 — CID 67923652

IUPAC(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2)=C(C=C[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C24H29F3O3/c1-22(2)13-19(15-5-7-16(8-6-15)24(25,26)27)20(23(3,4)14-22)10-9-18-11-17(28)12-21(29)30-18/h5-10,17-18,28H,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyRPKHWMPZSQAESR-ROUUACIJSA-N
MW422.49 g/mol
LogP5.93
Rot. Bonds3

About (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one

(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one (PubChem CID 67923652) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
PubChem CID67923652
Molecular FormulaC24H29F3O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2)=C(C=C[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C24H29F3O3/c1-22(2)13-19(15-5-7-16(8-6-15)24(25,26)27)20(23(3,4)14-22)10-9-18-11-17(28)12-21(29)30-18/h5-10,17-18,28H,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyRPKHWMPZSQAESR-ROUUACIJSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
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-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
(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
4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
CID 70432531
(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88510906
1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
CID 88522873
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455
(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
N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
CID 67921468
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one?
The IUPAC name of (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one (CID 67923652) is (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one.
What is the SMILES notation for (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one?
The canonical SMILES for (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one is CC1(C)CC(c2ccc(C(F)(F)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)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one?
The InChIKey is RPKHWMPZSQAESR-ROUUACIJSA-N. The full InChI is InChI=1S/C24H29F3O3/c1-22(2)13-19(15-5-7-16(8-6-15)24(25,26)27)20(23(3,4)14-22)10-9-18-11-17(28)12-21(29)30-18/h5-10,17-18,28H,11-14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one?
(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one has a molecular weight of 422.49 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 67923652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).