(3E,7R,10S)-2,10-dimethyl-6-methylidenedodeca-3,11-diene-2,7,10-triol
PubChem CID: 163018619
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,7R,10S)-2,10-dimethyl-6-methylidenedodeca-3,11-diene-2,7,10-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCMJFKBUUKKQQA-VINFDWDVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.776 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.35 |
| Compound Name | (3E,7R,10S)-2,10-dimethyl-6-methylidenedodeca-3,11-diene-2,7,10-triol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1616940000000002 |
| Inchi | InChI=1S/C15H26O3/c1-6-15(5,18)11-9-13(16)12(2)8-7-10-14(3,4)17/h6-7,10,13,16-18H,1-2,8-9,11H2,3-5H3/b10-7+/t13-,15-/m1/s1 |
| Smiles | C[C@](CC[C@H](C(=C)C/C=C/C(C)(C)O)O)(C=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients