2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy-
PubChem CID: 5242842
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| Compound Synonyms | Aloenin aglycone, 59163-53-0, 2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy-, DTXSID60412685, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one, DTXCID50363536, HY-N11996, DA-60940, CS-0890421, 4-methoxy-6-(2,4-dihydroxy-6-methylphenyl)-2-pyrone |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJWNAMOGOKAELX-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -2.826 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.384 |
| Compound Name | 2H-Pyran-2-one, 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.204884133333333 |
| Inchi | InChI=1S/C13H12O5/c1-7-3-8(14)4-10(15)13(7)11-5-9(17-2)6-12(16)18-11/h3-6,14-15H,1-2H3 |
| Smiles | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients