methyl 4-[(1S,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate
PubChem CID: 122187715
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| Compound Synonyms | CHEMBL3609606 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 4-[(1S,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTYWZGMBWIOGCN-HXPMCKFVSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.589 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.965 |
| Compound Name | methyl 4-[(1S,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.839379096551725 |
| Inchi | InChI=1S/C21H26O8/c1-12(29-15-8-7-13(21(23)28-6)9-16(15)24-2)19(22)14-10-17(25-3)20(27-5)18(11-14)26-4/h7-12,19,22H,1-6H3/t12-,19+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2)C(=O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients