(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one
PubChem CID: 59305567
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| Compound Synonyms | SCHEMBL12649493 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccCCC=O)C[C@@H]O)C))))))ccc6O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GSOILIDXYXGEBY-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | gingerol, 2- |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h4,6,8-9,14,16H,3,5,7H2,1-2H3/t9-/m0/s1 |
| Smiles | C[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:ISBN:9788185042114