(1R,5E,7S,12R)-7-hydroxy-5,16,16-trimethyl-9-methylidene-2-oxabicyclo[10.3.1]hexadec-5-ene-3,15-dione
PubChem CID: 101402125
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5E,7S,12R)-7-hydroxy-5,16,16-trimethyl-9-methylidene-2-oxabicyclo[10.3.1]hexadec-5-ene-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHDLYQILWUCHCW-RMEYRIQTSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -0.73 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.116 |
| Compound Name | (1R,5E,7S,12R)-7-hydroxy-5,16,16-trimethyl-9-methylidene-2-oxabicyclo[10.3.1]hexadec-5-ene-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4835598 |
| Inchi | InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)18(19(14,3)4)23-17(22)11-13(2)10-15(20)9-12/h10,14-15,18,20H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC(=O)[C@@H](C2(C)C)OC(=O)C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients