iso-3-Thujyl acetate
PubChem CID: 524251
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| Compound Synonyms | iso-3-Thujyl acetate, 3-Thujyl acetate, Isothujyl acetate, 3-thujanol acetate, neo-3-thujyl acetate, thujanol acetate (3-), Iso-3-Thujyl alcohol, acetate, Neo-3-Thujyl alcohol, acetate, RYMWIDNPMDLHRP-UHFFFAOYSA-N, DTXSID901018192, Neo-iso-3-Thujyl alcohol, acetate, NS00093947, (1R,3R,4R,5S)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-yl acetate-rel-, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, 3-acetate, (1R,3R,4R,5S)-rel-, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1R,3R,4R,5S)-rel-, 62181-90-2, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1.alpha.,3.alpha.,4.beta.,5.alpha.)- |
|---|---|
| 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 | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CC=O)OCCCCC5C))C3))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate |
| Prediction Hob | 1.0 |
| 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 | C1CC2CC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYMWIDNPMDLHRP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.138 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.028 |
| Synonyms | 3-thujyl acetate, iso-3-thujyl acetate, isothujyl acetate, neo-3-thujanyl acetate, neo-3-thujyl acetate, thujyl acetate, thujyl acetate(3-iso) |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | iso-3-Thujyl acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.830898 |
| Inchi | InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3 |
| Smiles | CC1C2CC2(CC1OC(=O)C)C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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