(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID: 71103175
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| Compound Synonyms | SCHEMBL14220637 |
|---|---|
| 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 | CC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SXBWPFPEFBWWDX-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gingerol,3- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| 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/C14H20O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h5,7-8,11,15,17H,3-4,6,9H2,1-2H3/t11-/m0/s1 |
| Smiles | CC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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