(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

C24H23FO3 — CID 143758769

IUPAC(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
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(C[C@@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17?,19+,21-,24?/m1/s1
InChIKeyQCTUGAFSFMQNBG-GIBLQAGHSA-N
MW378.44 g/mol
LogP4.79
Rot. Bonds2

About (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

(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 (PubChem CID 143758769) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143758769
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name(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
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(C[C@@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17?,19+,21-,24?/m1/s1
InChIKeyQCTUGAFSFMQNBG-GIBLQAGHSA-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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123870566
(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
(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
(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 71032839

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(C2=C(O)[C@@H]3C4OC(C[C@@H]4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (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?
The InChIKey is QCTUGAFSFMQNBG-GIBLQAGHSA-N. The full InChI is InChI=1S/C24H23FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17?,19+,21-,24?/m1/s1.
What are the key properties of (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?
(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 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,8R)-8-(4-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 143758769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).