methyl 4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxybenzoate
PubChem CID: 122187714
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| Compound Synonyms | CHEMBL3609605 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZKLETPXYKZIMI-HXPMCKFVSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.554 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.052 |
| Compound Name | methyl 4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.760799888888889 |
| Inchi | InChI=1S/C20H24O7/c1-12(19(21)13-6-8-15(23-2)17(10-13)24-3)27-16-9-7-14(20(22)26-5)11-18(16)25-4/h6-12,19,21H,1-5H3/t12-,19+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC(=C(C=C1)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