2,3-Dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4h-1-benzopyran-4,7(8h)-dione
PubChem CID: 44399548
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| Compound Synonyms | 2,3-dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4h-1-benzopyran-4,7(8h)-dione, CHEMBL365576, SCHEMBL13034006, 5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLTODYVARKMPCT-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.976 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.027 |
| Compound Name | 2,3-Dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4h-1-benzopyran-4,7(8h)-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5076137818181814 |
| Inchi | InChI=1S/C18H18O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-8,13,20H,9H2,1-3H3 |
| Smiles | CC1=C(C2=C(C(C1=O)(C)C)OC(CC2=O)C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campomanesia Lineatifolia (Plant) Rel Props:Source_db:cmaup_ingredients