(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C24H23FO3 — CID 143758875

IUPAC(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4ccccc4F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-15(14-6-4-5-7-16(14)25)24(28-17)21(19)23(20)27/h4-9,15,17,19,21,24,27H,10H2,1-3H3/t15?,17?,19-,21+,24?/m0/s1
InChIKeyHSYKJYFGUUKSAJ-ZBVNQXDESA-N
MW378.44 g/mol
LogP4.79
Rot. Bonds2

About (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758875) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758875
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4ccccc4F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-15(14-6-4-5-7-16(14)25)24(28-17)21(19)23(20)27/h4-9,15,17,19,21,24,27H,10H2,1-3H3/t15?,17?,19-,21+,24?/m0/s1
InChIKeyHSYKJYFGUUKSAJ-ZBVNQXDESA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6S,8R)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758769
carbon dioxide;(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 158937411
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123948849
(2R,6S)-5-hydroxy-8-[4-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758753
(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)phenyl]-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758814
3-[(2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]benzonitrile
CID 143758916
(2R,6R)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758810
(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758896
(2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane
CID 143758848
(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070878
(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
CID 24797239
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758875) is (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4ccccc4F)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is HSYKJYFGUUKSAJ-ZBVNQXDESA-N. The full InChI is InChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-15(14-6-4-5-7-16(14)25)24(28-17)21(19)23(20)27/h4-9,15,17,19,21,24,27H,10H2,1-3H3/t15?,17?,19-,21+,24?/m0/s1.
What are the key properties of (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 378.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).