(1S,5S,9R)-9-(2-hydroxypropan-2-yl)-2,6-dimethylidenecyclodecane-1,5-diol
PubChem CID: 46173955
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| Compound Synonyms | Chrysanthetriol, CHEBI:81216, C17610, Q27155162 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC(C)CCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@@H]CCC=C)[C@H]CCC%10=C))))O)))))CO)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCC(C)CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,9R)-9-(2-hydroxypropan-2-yl)-2,6-dimethylidenecyclodecane-1,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O3 |
| Scaffold Graph Node Bond Level | C=C1CCCCCC(=C)CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJQHXIIOVKOVID-RDBSUJKOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.546 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.205 |
| Synonyms | chrysanthetriol |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1S,5S,9R)-9-(2-hydroxypropan-2-yl)-2,6-dimethylidenecyclodecane-1,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| 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 |
| Esol | -1.9936939999999999 |
| Inchi | InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1 |
| Smiles | CC(C)([C@@H]1CCC(=C)[C@H](CCC(=C)[C@H](C1)O)O)O |
| Nring | 1.0 |
| 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 Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all