[(2R,3R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propyl] acetate
PubChem CID: 76317428
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| Compound Synonyms | CHEMBL3105551 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQKYKRFSZPVBDT-DHIUTWEWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.865 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.614 |
| Compound Name | [(2R,3R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-hydroxy-3-(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 | 0.0 |
| Esol | -4.412212870588236 |
| Inchi | InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3/t22-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all