Sabinyl acetate
PubChem CID: 94266
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| Compound Synonyms | Sabinyl acetate, 3536-54-7, SABINYLACETATE, 4(10)-Thujen-3-ol, acetate, (4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate, Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, 53833-85-5, Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (4-methylidene-1-propan-2-yl-3-bicyclo(3.1.0)hexanyl) acetate, DTXSID90956784, (1alpha,3beta,5alpha)-4-Methylene-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol acetate, PBWRFXQNNGSAQG-UHFFFAOYSA-N, 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate, DCA83385, AKOS040735016, Q67880071, 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate #, 866-295-0 |
|---|---|
| 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 | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CC=O)OCCCCC5=C))C3))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Sabinyl acetate, also known as sabinyl acetic acid or sabinyl acetate, (1alpha,3beta,5alpha)-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Sabinyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sabinyl acetate can be found in common sage and rosemary, which makes sabinyl acetate a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | CC1CCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBWRFXQNNGSAQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.532 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.881 |
| Synonyms | &beta, -sabinyl acetate, 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate, 4-Methylene-1-isopropyl-bicyclo[3.1.0]-hexan-3-ol acetate, 4(10)-Thujen-3-ol, acetate, Sabinyl acetate, Sabinyl acetic acid, Sabinyl acetate, (1R-(1alpha,3beta,5alpha))-isomer, Sabinyl acetate, (1alpha,3beta,5alpha)-isomer, sabinyl acetate, sabinyl acetate (1)*, sabinyl acetate**, sabinylacetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Sabinyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3332987999999997 |
| Inchi | InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3 |
| Smiles | CC(C)C12CC1C(=C)C(C2)OC(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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