(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

C33H38F2O5 — CID 18644470

IUPAC(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C(=O)CCCOC2CC(c3ccc(F)c(C)c3)=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)ccc1F
InChIInChI=1S/C33H38F2O5/c1-20-14-22(7-11-29(20)34)27-18-26(39-13-5-6-31(37)23-8-12-30(35)21(2)15-23)19-33(3,4)28(27)10-9-25-16-24(36)17-32(38)40-25/h7-12,14-15,24-26,36H,5-6,13,16-19H2,1-4H3/b10-9+/t24-,25-,26?/m1/s1
InChIKeyGMAONWBYYAVNDZ-UACWYUSJSA-N
MW552.66 g/mol
LogP6.83
Rot. Bonds9

About (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 18644470) has the molecular formula C33H38F2O5 and a molecular weight of 552.66 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID18644470
Molecular FormulaC33H38F2O5
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C(=O)CCCOC2CC(c3ccc(F)c(C)c3)=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)ccc1F
InChIInChI=1S/C33H38F2O5/c1-20-14-22(7-11-29(20)34)27-18-26(39-13-5-6-31(37)23-8-12-30(35)21(2)15-23)19-33(3,4)28(27)10-9-25-16-24(36)17-32(38)40-25/h7-12,14-15,24-26,36H,5-6,13,16-19H2,1-4H3/b10-9+/t24-,25-,26?/m1/s1
InChIKeyGMAONWBYYAVNDZ-UACWYUSJSA-N
XLogP6.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
CID 67901133
(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
(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
[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate
CID 88522855
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
(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
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
2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 54511294
(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
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 18644470) is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C(=O)CCCOC2CC(c3ccc(F)c(C)c3)=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)ccc1F.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GMAONWBYYAVNDZ-UACWYUSJSA-N. The full InChI is InChI=1S/C33H38F2O5/c1-20-14-22(7-11-29(20)34)27-18-26(39-13-5-6-31(37)23-8-12-30(35)21(2)15-23)19-33(3,4)28(27)10-9-25-16-24(36)17-32(38)40-25/h7-12,14-15,24-26,36H,5-6,13,16-19H2,1-4H3/b10-9+/t24-,25-,26?/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 552.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 18644470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).