(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

C26H33FO3 — CID 67929109

IUPAC(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
SMILESCc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C3(C)CCC(C)(C2)C3(C)C)ccc1F
InChIInChI=1S/C26H33FO3/c1-16-12-17(6-9-22(16)27)20-15-25(4)10-11-26(5,24(25,2)3)21(20)8-7-19-13-18(28)14-23(29)30-19/h6-9,12,18-19,28H,10-11,13-15H2,1-5H3/b8-7+/t18-,19-,25?,26?/m1/s1
InChIKeyFTWVVMKQSJKSPT-GMVIZJIBSA-N
MW412.55 g/mol
LogP5.75
Rot. Bonds3

About (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

(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 (PubChem CID 67929109) has the molecular formula C26H33FO3 and a molecular weight of 412.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67929109
Molecular FormulaC26H33FO3
Molecular Weight412.55 g/mol
Exact Mass412.24
IUPAC Name(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
SMILESCc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C3(C)CCC(C)(C2)C3(C)C)ccc1F
InChIInChI=1S/C26H33FO3/c1-16-12-17(6-9-22(16)27)20-15-25(4)10-11-26(5,24(25,2)3)21(20)8-7-19-13-18(28)14-23(29)30-19/h6-9,12,18-19,28H,10-11,13-15H2,1-5H3/b8-7+/t18-,19-,25?,26?/m1/s1
InChIKeyFTWVVMKQSJKSPT-GMVIZJIBSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
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
(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
[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
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697
(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
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
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-fluorophenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367343
(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-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C3(C)CCC(C)(C2)C3(C)C)ccc1F.
What is the InChIKey of (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?
The InChIKey is FTWVVMKQSJKSPT-GMVIZJIBSA-N. The full InChI is InChI=1S/C26H33FO3/c1-16-12-17(6-9-22(16)27)20-15-25(4)10-11-26(5,24(25,2)3)21(20)8-7-19-13-18(28)14-23(29)30-19/h6-9,12,18-19,28H,10-11,13-15H2,1-5H3/b8-7+/t18-,19-,25?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.55 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).