3,4-Dihydroxy-5-methoxy-trans-cinnamic acid methyl ester
PubChem CID: 14843288
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| Compound Synonyms | 3,4-dihydroxy-5-methoxy-trans-cinnamic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAKKARXDZDUXHU-ONEGZZNKSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.514 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.202 |
| Compound Name | 3,4-Dihydroxy-5-methoxy-trans-cinnamic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1634143999999997 |
| Inchi | InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC(=C1O)O)/C=C/C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients