(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one

C21H23FO3 — CID 67929099

IUPAC(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/C2=C(c3ccc(F)cc3)CC3CCC2C3)O1
InChIInChI=1S/C21H23FO3/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-18-11-17(23)12-21(24)25-18/h3-8,13,15,17-18,23H,1-2,9-12H2/b8-7+/t13?,15?,17-,18-/m1/s1
InChIKeySQBIEVIWCXKMDR-MMOUSTGZSA-N
MW342.41 g/mol
LogP4.02
Rot. Bonds3

About (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67929099) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67929099
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/C2=C(c3ccc(F)cc3)CC3CCC2C3)O1
InChIInChI=1S/C21H23FO3/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-18-11-17(23)12-21(24)25-18/h3-8,13,15,17-18,23H,1-2,9-12H2/b8-7+/t13?,15?,17-,18-/m1/s1
InChIKeySQBIEVIWCXKMDR-MMOUSTGZSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
(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
(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
CID 14677530
(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
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 14652751
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 90942291
methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate
CID 54261777
(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)-1-methylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70391742

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one (CID 67929099) is (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-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-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/C2=C(c3ccc(F)cc3)CC3CCC2C3)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is SQBIEVIWCXKMDR-MMOUSTGZSA-N. The full InChI is InChI=1S/C21H23FO3/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-18-11-17(23)12-21(24)25-18/h3-8,13,15,17-18,23H,1-2,9-12H2/b8-7+/t13?,15?,17-,18-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 342.41 g/mol, XLogP of 4.02, 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-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67929099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).