2-methoxy-5-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 51432402
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-methoxy-5-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSNITHOUQGJHTR-CYBMUJFWSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.514 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.847 |
| Compound Name | 2-methoxy-5-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1977567714285713 |
| Inchi | InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H](C=C)C2=CC(=O)C(=CC2=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients