methyl 4-(2,4-dihydroxyphenyl)-2-[(1S)-2-(2,4-dihydroxyphenyl)-1-methoxyethyl]but-2-enoate
PubChem CID: 162935326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 4-(2,4-dihydroxyphenyl)-2-[(1S)-2-(2,4-dihydroxyphenyl)-1-methoxyethyl]but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOIYYFFWMNRCSJ-IBGZPJMESA-N |
| Fcsp3 | 0.25 |
| Logs | -2.018 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.534 |
| Compound Name | methyl 4-(2,4-dihydroxyphenyl)-2-[(1S)-2-(2,4-dihydroxyphenyl)-1-methoxyethyl]but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.68200068888889 |
| Inchi | InChI=1S/C20H22O7/c1-26-19(9-13-4-7-15(22)11-18(13)24)16(20(25)27-2)8-5-12-3-6-14(21)10-17(12)23/h3-4,6-8,10-11,19,21-24H,5,9H2,1-2H3/t19-/m0/s1 |
| Smiles | CO[C@@H](CC1=C(C=C(C=C1)O)O)C(=CCC2=C(C=C(C=C2)O)O)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients