9-(1,3-Benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)-1-nonanone
PubChem CID: 13942402
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| Compound Synonyms | Malabaricon-D, 63335-26-2, CHEMBL1254429, 9-(1,3-benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)-1-nonanone, DB-296908 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)nonan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBWSTOTVYZXFJA-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.151 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.161 |
| Compound Name | 9-(1,3-Benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)-1-nonanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.72424788888889 |
| Inchi | InChI=1S/C22H26O5/c23-17(22-18(24)10-7-11-19(22)25)9-6-4-2-1-3-5-8-16-12-13-20-21(14-16)27-15-26-20/h7,10-14,24-25H,1-6,8-9,15H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)CCCCCCCCC(=O)C3=C(C=CC=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Klasea Sogdiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all