(14S)-2,11,11-trimethyl-7-propan-2-yl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-8,14-diol
PubChem CID: 11461177
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-2,11,11-trimethyl-7-propan-2-yl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-8,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYYRDAOHGZJZRW-HNNXBMFYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.939 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.931 |
| Compound Name | (14S)-2,11,11-trimethyl-7-propan-2-yl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-8,14-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.899074130434784 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-20(4,5)23-19(17(13)16)18(14)22/h6-7,10-11,15,21-22H,8-9H2,1-5H3/t15-/m0/s1 |
| Smiles | CC1=C2[C@H](CCC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients