1,7-Bis(3,4-dihydroxyphenyl)heptan-3-one
PubChem CID: 11573476
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Muricarpone B, 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one, 886226-15-9, CHEMBL5286784, SCHEMBL12659724, ACon1_002176, CHEBI:192667, LKB22615, AKOS040762864, Muricarpone B, >=85% (LC/MS-UV), NCGC00179754-01 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHRUXUCWHIGENP-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.831 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.602 |
| Compound Name | 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.746356 |
| Inchi | InChI=1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2 |
| Smiles | C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Muricarpum (Plant) Rel Props:Source_db:cmaup_ingredients