[(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate
PubChem CID: 101635455
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@H][C@@H][C@@H]5[C@]C)CC[C@H]C7)CO6)C)C))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | SXGDMINSYARVTP-ZTUHZDJASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | α-kessyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC |
| Compound Name | [(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3CC[C@@]2(OC3(C)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g