(1R,5S,7R,9S)-2,8-dimethylidene-5-prop-1-en-2-yl-11-oxabicyclo[5.3.1]undecane-1,9-diol
PubChem CID: 137661764
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4097002 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,7R,9S)-2,8-dimethylidene-5-prop-1-en-2-yl-11-oxabicyclo[5.3.1]undecane-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNKDEKDRRJJSEK-BYNSBNAKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.009 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.649 |
| Compound Name | (1R,5S,7R,9S)-2,8-dimethylidene-5-prop-1-en-2-yl-11-oxabicyclo[5.3.1]undecane-1,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3655956 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)12-6-5-10(3)15(17)8-13(16)11(4)14(7-12)18-15/h12-14,16-17H,1,3-8H2,2H3/t12-,13-,14+,15+/m0/s1 |
| Smiles | CC(=C)[C@H]1CCC(=C)[C@]2(C[C@@H](C(=C)[C@@H](C1)O2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients