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(1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

PubChem CID: 11064768

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC1C1CCC(C)C1C2C
Np Classifier Class Picrotoxane sesquiterpenoids
Deep Smiles O=CO[C@@H][C@H][C@H]5[C@@H]CCC=C)[C@@]5C9=O))C)))))))CC)C
Heavy Atom Count 18.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2C3CC(OC3O)C(O)C12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 451.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C15H20O3
Scaffold Graph Node Bond Level C=C1CCC2C3CC(OC3=O)C(=O)C12
Prediction Swissadme 1.0
Inchi Key AFKMPTKEDFWMES-RSPOJEKHSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -3.371
Rotatable Bond Count 1.0
Logd 1.744
Synonyms nobilomethylene
Esol Class Soluble
Functional Groups C=C(C)C, CC(C)=O, COC(C)=O
Compound Name (1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
Prediction Hob Swissadme 1.0
Exact Mass 248.141
Formal Charge 0.0
Monoisotopic Mass 248.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 248.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.0082964
Inchi InChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11+,12+,15-/m0/s1
Smiles CC(C)[C@H]1[C@H]2[C@@H]3CCC(=C)[C@@]3(C(=O)[C@@H]1OC2=O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids