[(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
PubChem CID: 76317426
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| Compound Synonyms | Compound NP-024268, CHEMBL3105535, DTXSID401348978, AKOS040737225, [(1R,2R)-2-(2,6-dimethoxy-4-prop-1-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propyl] acetate, [(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDVYEAVKWMGOPV-YDORHEMQSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.518 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.121 |
| Compound Name | [(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.076633509090911 |
| Inchi | InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9-15,23H,1-8H3/b10-9+/t15-,23+/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C)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