trans-alpha-Bergamotol acetate
PubChem CID: 91747489
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| Compound Synonyms | trans-.alpha.-Bergamotol acetate, BDYQEBZJCFGMCH-WIFJEQQVSA-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 | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=O)OC/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | BDYQEBZJCFGMCH-WIFJEQQVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | trans-α-bergamotolacetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | trans-alpha-Bergamotol acetate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6-7,15-16H,5,8-11H2,1-4H3/b12-6+/t15-,16-,17+/m0/s1 |
| Smiles | CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699504