(5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID: 13347318
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL564684, SCHEMBL21187516 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSAHICAPUYTWHW-INIZCTEOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.246 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.484 |
| Compound Name | (5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.531373488888889 |
| Inchi | InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3/t16-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients