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[4,6,6-Trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate

PubChem CID: 68749986

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Compound Synonyms SCHEMBL3700863, Q67880175
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles CC=O)OCCC=CCC6C4C)C)))))C))CCCCC=C6C))C4C)C))))))CCCCC=C6C))C4C)C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.0
Gsk 4 400 Rule False
Molecular Formula C32H46O2
Scaffold Graph Node Bond Level C1=C2CC(C2)CC1C1(C2C=C3CC(C3)C2)C=C2CC(C2)C1
Inchi Key BRGJFCICCOEPPB-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 4.0
Synonyms terpinen-4-ol acetate, terpinene-4-ol acetate
Esol Class Poorly soluble
Functional Groups CC(C)=C(C)C, COC(C)=O
Compound Name [4,6,6-Trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate
Exact Mass 462.35
Formal Charge 0.0
Monoisotopic Mass 462.35
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 462.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3
Smiles CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)OC(=O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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