7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-phenylheptan-3-one
PubChem CID: 102048858
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| Compound Synonyms | 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-phenylheptan-3-one, 2034168-60-8, 5-hydroxy-1-phenyl-7-(3,4-dihydroxyphenyl)-3-heptanone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-phenylheptan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | True |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYRQDRMPFUJWII-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-phenylheptan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.386049156521739 |
| Inchi | InChI=1S/C19H22O4/c20-16(9-6-14-4-2-1-3-5-14)13-17(21)10-7-15-8-11-18(22)19(23)12-15/h1-5,8,11-12,17,21-23H,6-7,9-10,13H2 |
| Smiles | C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients