(1E,5R,6S,7E,9Z)-2-(acetyloxymethyl)-6-[2-(furan-3-yl)ethyl]-5,6-dimethylcyclodeca-1,7,9-triene-1-carboxylic acid
PubChem CID: 14108905
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,5R,6S,7E,9Z)-2-(acetyloxymethyl)-6-[2-(furan-3-yl)ethyl]-5,6-dimethylcyclodeca-1,7,9-triene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLUXACMGLPHSNY-FYDCQNTESA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.35 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.101 |
| Compound Name | (1E,5R,6S,7E,9Z)-2-(acetyloxymethyl)-6-[2-(furan-3-yl)ethyl]-5,6-dimethylcyclodeca-1,7,9-triene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.772695237037038 |
| Inchi | InChI=1S/C22H28O5/c1-16-7-8-19(15-27-17(2)23)20(21(24)25)6-4-5-11-22(16,3)12-9-18-10-13-26-14-18/h4-6,10-11,13-14,16H,7-9,12,15H2,1-3H3,(H,24,25)/b6-4-,11-5+,20-19+/t16-,22+/m1/s1 |
| Smiles | C[C@@H]1CC/C(=C(/C=C\C=C\[C@@]1(C)CCC2=COC=C2)\C(=O)O)/COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crepis Pygmaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Micromeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Muraltia Heisteria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pouteria Sapota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Selaginella Apoda (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senecio Microglossus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Siphocampylus Foliosus (Plant) Rel Props:Source_db:cmaup_ingredients