Methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate
PubChem CID: 471114
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| Compound Synonyms | SCHEMBL11929030, methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate, dimethyl-4,4',5,5',6,6'-hexamethoxydiphenate, 2,2',3,3',4,4'-Tetramethoxy-6,6'-biphenyldicarboxylic acid, dimethyl ester |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonylphenyl)benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSANLGQKDIOZJU-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.124628000000002 |
| Inchi | InChI=1S/C22H26O10/c1-25-13-9-11(21(23)31-7)15(19(29-5)17(13)27-3)16-12(22(24)32-8)10-14(26-2)18(28-4)20(16)30-6/h9-10H,1-8H3 |
| Smiles | COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients