(1R,2R,3R,6S,8S,9R)-1,9-dihydroxy-3,8-dimethyltricyclo[4.4.0.02,8]decan-5-one
PubChem CID: 101286249
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCC2C1C3 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC=O)[C@@H][C@@][C@H]6[C@]C)C5)[C@@H]C5)O))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCC2C1C3 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,3R,6S,8S,9R)-1,9-dihydroxy-3,8-dimethyltricyclo[4.4.0.02,8]decan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3CCC2C1C3 |
| Inchi Key | JNPHSTNWTXPSFQ-LIBSUMNQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pulchellon |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (1R,2R,3R,6S,8S,9R)-1,9-dihydroxy-3,8-dimethyltricyclo[4.4.0.02,8]decan-5-one |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| 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/C12H18O3/c1-6-3-8(13)7-4-11(2)9(14)5-12(7,15)10(6)11/h6-7,9-10,14-15H,3-5H2,1-2H3/t6-,7-,9-,10-,11-,12+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]2C[C@]3([C@@H]1[C@@]2(C[C@H]3O)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 Gaillardia Pulchella (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084; ISBN:9788185042114