(2S)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID: 11384492
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| Compound Synonyms | CHEMBL4459819 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDGYLZNIUHEJCM-VFNNOXKTSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.597 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.891 |
| Compound Name | (2S)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| 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 | 1.0 |
| Esol | -4.937214000000002 |
| Inchi | InChI=1S/C23H28O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14H,1-7H3/b9-8+/t14-/m0/s1 |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)O[C@@H](C)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients