Isoverbanol, acetate
PubChem CID: 524260
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| Compound Synonyms | Isoverbanol, acetate, Verbanol, acetate, neo-Verbanol, acetate, neo-Isoverbanol, acetate, SJTUFGGNSOBUCB-UHFFFAOYSA-N |
|---|---|
| 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 | CC=O)OCCCC)CCC6C4C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Inchi Key | SJTUFGGNSOBUCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isoverbanyl acetate, neo-verbanol acetate, verbanol acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoverbanol, 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3 |
| Smiles | CC1CC(C2CC1C2(C)C)OC(=O)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 Asarum Europaeum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700038 - 2. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1781 - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659