[(1R,2R,3S)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylbutyl] 3,4-dimethoxybenzoate
PubChem CID: 162861419
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2R,3S)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylbutyl] 3,4-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLHQBFOZYFBBCX-MTJIALIYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.469 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.148 |
| Compound Name | [(1R,2R,3S)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylbutyl] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.212239600000001 |
| Inchi | InChI=1S/C22H28O8/c1-12(13(2)23)20(15-9-16(24)21(29-6)19(11-15)28-5)30-22(25)14-7-8-17(26-3)18(10-14)27-4/h7-13,20,23-24H,1-6H3/t12-,13+,20-/m1/s1 |
| Smiles | C[C@H]([C@H](C)O)[C@H](C1=CC(=C(C(=C1)OC)OC)O)OC(=O)C2=CC(=C(C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients