7,8-Dimethoxy-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
PubChem CID: 45273559
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| Compound Synonyms | CHEMBL564438 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxy-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYVPBGHHIYVSRP-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -5.484 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.656 |
| Compound Name | 7,8-Dimethoxy-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7777274 |
| Inchi | InChI=1S/C20H14O5/c1-23-15-10-14-16-13(19(21)25-20(14)22)9-8-12(17(16)18(15)24-2)11-6-4-3-5-7-11/h3-10H,1-2H3 |
| Smiles | COC1=C(C2=C(C=CC3=C2C(=C1)C(=O)OC3=O)C4=CC=CC=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Phellandra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients