(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

C28H31FO2 — CID 143758810

IUPAC(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
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(C)c(F)c3)[C@@H]2C1=O
InChIInChI=1S/C28H31FO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-20(28(24)31-22)19-9-8-15(4)21(29)12-19/h8-12,20,22,24,26,28H,6-7,13H2,1-5H3/t20?,22?,24-,26-,28?/m0/s1
InChIKeyMEKHZGIMBFETPT-LTLYOXBOSA-N
MW418.55 g/mol
LogP6.11
Rot. Bonds4

About (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

(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 (PubChem CID 143758810) has the molecular formula C28H31FO2 and a molecular weight of 418.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143758810
Molecular FormulaC28H31FO2
Molecular Weight418.55 g/mol
Exact Mass418.23
IUPAC Name(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
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(C)c(F)c3)[C@@H]2C1=O
InChIInChI=1S/C28H31FO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-20(28(24)31-22)19-9-8-15(4)21(29)12-19/h8-12,20,22,24,26,28H,6-7,13H2,1-5H3/t20?,22?,24-,26-,28?/m0/s1
InChIKeyMEKHZGIMBFETPT-LTLYOXBOSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624
(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,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776086
4-(3-fluoro-4-methylphenyl)-5-methylpyrrolidin-2-one
CID 66109341
1-[2-(3-fluoro-4-methylphenyl)cyclopropyl]ethanone
CID 63645174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(C)c(F)c3)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is MEKHZGIMBFETPT-LTLYOXBOSA-N. The full InChI is InChI=1S/C28H31FO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-20(28(24)31-22)19-9-8-15(4)21(29)12-19/h8-12,20,22,24,26,28H,6-7,13H2,1-5H3/t20?,22?,24-,26-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.55 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143758810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).