cis-Chrysanthenyl propionate
PubChem CID: 529752
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| Compound Synonyms | Chrysanthenyl propionate, cis-Chrysanthenyl propionate, IRFLZVJYCZYXNP-UHFFFAOYSA-N, Q67879779, (1R,5S,6R)-2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl propionate, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, 6-propanoate, (1R,5S,6R)-rel-, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, propanoate, (1R,5S,6R)-rel-, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, propanoate, (1.alpha.,5.alpha.,6.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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCC=O)OCCCC=CC6C6C)C)))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) propanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | IRFLZVJYCZYXNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cis-chrysanthenyl propionate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | cis-Chrysanthenyl propionate |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| 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/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 |
| Smiles | CCC(=O)OC1C2CC=C(C1C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603