2,4-Dihydroxy-6-((r)-4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde
PubChem CID: 57384019
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2024578, 2,4-dihydroxy-6-((r)-4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,4-dihydroxy-6-[(4R)-4-hydroxy-2-oxopentyl]-3-methylbenzaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLOIAYVHYLKCIY-SSDOTTSWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2,4-Dihydroxy-6-((r)-4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8814158666666665 |
| Inchi | InChI=1S/C13H16O5/c1-7(15)3-10(16)4-9-5-12(17)8(2)13(18)11(9)6-14/h5-7,15,17-18H,3-4H2,1-2H3/t7-/m1/s1 |
| Smiles | CC1=C(C=C(C(=C1O)C=O)CC(=O)C[C@@H](C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients