(2S)-5,6,7-Trimethoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
PubChem CID: 12405138
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| Compound Synonyms | 78548-22-8, DTXSID20496688, (2S)-5,6,7-Trimethoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, (S)-5,6,7-Trimethoxy-2-phenylchroman-4-one, (2S)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, DTXCID20447498 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,6,7-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRIKTKFXIKHIRJ-ZDUSSCGKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.696 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.802 |
| Compound Name | (2S)-5,6,7-Trimethoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6875763565217397 |
| Inchi | InChI=1S/C18H18O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astroloma Humifusum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients