[(1R,2R,3S)-3-hydroxy-2-methyl-1-(3,4,5-trimethoxyphenyl)butyl] 3,4-dimethoxybenzoate
PubChem CID: 162899328
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2R,3S)-3-hydroxy-2-methyl-1-(3,4,5-trimethoxyphenyl)butyl] 3,4-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPTKFTAQKKBXAF-HKZYLEAXSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.88 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.242 |
| Compound Name | [(1R,2R,3S)-3-hydroxy-2-methyl-1-(3,4,5-trimethoxyphenyl)butyl] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.425258612903226 |
| Inchi | InChI=1S/C23H30O8/c1-13(14(2)24)21(16-11-19(28-5)22(30-7)20(12-16)29-6)31-23(25)15-8-9-17(26-3)18(10-15)27-4/h8-14,21,24H,1-7H3/t13-,14+,21-/m1/s1 |
| Smiles | C[C@H]([C@H](C)O)[C@H](C1=CC(=C(C(=C1)OC)OC)OC)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