5-Acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID: 21577372
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| Compound Synonyms | 5-acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDIQAHPGTJXRRX-UHFFFAOYSA-N |
| Fcsp3 | 0.391304347826087 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 5-Acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.986214000000001 |
| Inchi | InChI=1S/C23H28O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,19,26-27H,4-5,8-9,14H2,1-3H3 |
| Smiles | CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients