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10-Acetoxy-8,9-epoxythymol isobutyrate

PubChem CID: 129165

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Compound Synonyms AETIB, 10-Acetoxy-8,9-epoxythymol isobutyrate, 106009-86-3, [2-[3-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate, Propanoic acid, 2-methyl-, 2-(3-((acetyloxy)methyl)oxiranyl)-5-methylphenyl ester, Propanoic acid, 2-methyl-, 2-[3-[(acetyloxy)methyl]oxiranyl]-5-methylphenyl ester, DTXSID20909869, CHFWFMPGEYPRST-UHFFFAOYSA-N, 2-(3-[(Acetyloxy)methyl]-2-oxiranyl)-5-methylphenyl 2-methylpropanoate #, 2-{3-[(ACETYLOXY)METHYL]OXIRAN-2-YL}-5-METHYLPHENYL 2-METHYLPROPANOATE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.099
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CC2)CC1
Deep Smiles CC=O)OCCOC3cccccc6OC=O)CC)C))))))C
Heavy Atom Count 21.0
Classyfire Class Phenol esters
Scaffold Graph Node Level C1CCC(C2CO2)CC1
Isotope Atom Count 0.0
Molecular Complexity 392.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [2-[3-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C16H20O5
Scaffold Graph Node Bond Level c1ccc(C2CO2)cc1
Prediction Swissadme 1.0
Inchi Key CHFWFMPGEYPRST-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -3.443
Rotatable Bond Count 7.0
Logd 2.872
Synonyms 10-acetoxy-89-epoxythymol isobutyrate
Esol Class Soluble
Functional Groups COC(C)=O, cC1OC1C, cOC(C)=O
Compound Name 10-Acetoxy-8,9-epoxythymol isobutyrate
Prediction Hob Swissadme 1.0
Exact Mass 292.131
Formal Charge 0.0
Monoisotopic Mass 292.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 292.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.976880771428571
Inchi InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3
Smiles CC1=CC(=C(C=C1)C2C(O2)COC(=O)C)OC(=O)C(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True

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  • 22. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Reference:
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  • 33. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
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