1-[4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-3-hydroxy-5-methoxyphenyl]-3-hydroxypropan-1-one
PubChem CID: 54753845
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-3-hydroxy-5-methoxyphenyl]-3-hydroxypropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXILCDJDNKCMJG-PMACEKPBSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.232 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.039 |
| Compound Name | 1-[4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-3-hydroxy-5-methoxyphenyl]-3-hydroxypropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4133660000000012 |
| Inchi | InChI=1S/C21H26O9/c1-27-16-5-4-12(9-17(16)28-2)20(26)19(11-23)30-21-15(25)8-13(10-18(21)29-3)14(24)6-7-22/h4-5,8-10,19-20,22-23,25-26H,6-7,11H2,1-3H3/t19-,20-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2OC)C(=O)CCO)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients