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(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

PubChem CID: 7530950

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Compound Synonyms alpha-Fenchyl acetate, (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate, 99341-77-2, starbld0006029, .alpha.-Isofenchyl acetate, (A+/-)-I+/--fenchyl acetate, JUWUWIGZUVEFQB-JBLDHEPKSA-N, DTXSID901036267
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CCC1C2
Np Classifier Class Camphane monoterpenoids, Fenchane monoterpenoids
Deep Smiles CC=O)O[C@@H][C@]C)CC[C@H]C6C)C))C5
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CCC1C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 269.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C12H20O2
Scaffold Graph Node Bond Level C1CC2CCC1C2
Inchi Key JUWUWIGZUVEFQB-JBLDHEPKSA-N
Silicos It Class Soluble
Rotatable Bond Count 2.0
Synonyms alpha-fenchyl acetate, alpha-fenchyl-acetate, fenchyl acetate, fenchyl acetate, fenchyl acetate,α-, α- fenchyl acetate, α-fenchyl acetate, α-fenchyl acetate (7), α-fenchyl acetate*
Esol Class Soluble
Functional Groups CC(=O)OC
Compound Name (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
Exact Mass 196.146
Formal Charge 0.0
Monoisotopic Mass 196.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 196.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
Smiles CC(=O)O[C@@H]1[C@@]2(CC[C@@H](C2)C1(C)C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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