[(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
PubChem CID: 76310203
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| Compound Synonyms | CHEMBL3105552, [(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDELZQUACZRQDO-GUAWHXRTSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.647 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.712 |
| Compound Name | [(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.314412870588236 |
| Inchi | InChI=1S/C25H32O9/c1-15(33-25-19(28-3)11-17(9-8-10-26)12-20(25)29-4)23(34-16(2)27)18-13-21(30-5)24(32-7)22(14-18)31-6/h8-9,11-15,23,26H,10H2,1-7H3/b9-8+/t15-,23+/m1/s1 |
| Smiles | C[C@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)/C=C/CO)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;npass_chem_all