(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C24H23FO3 — CID 123948849

IUPAC(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccccc4F)[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/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1
InChIKeyULDCZVKPLWXIMH-VBMWPZLPSA-N
MW378.44 g/mol
LogP4.17
Rot. Bonds2

About (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123948849) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123948849
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccccc4F)[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/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1
InChIKeyULDCZVKPLWXIMH-VBMWPZLPSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776086
(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
(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-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123505115
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776592
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123719235
(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)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
CID 24797239
(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)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123706822

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ccccc4F)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ULDCZVKPLWXIMH-VBMWPZLPSA-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/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 378.44 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123948849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).