3,4,6-Trimethoxy-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde
PubChem CID: 44577550
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| Compound Synonyms | CHEMBL469034 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,6-trimethoxy-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGBVRPRGSQVIMC-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3,4,6-Trimethoxy-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.673154644444445 |
| Inchi | InChI=1S/C20H26O7/c1-11-8-14(23-3)19(26-6)20(27-7)16(11)17-12(10-21)13(22-2)9-15(24-4)18(17)25-5/h8-10,13,18H,1-7H3 |
| Smiles | CC1=CC(=C(C(=C1C2=C(C(C=C(C2OC)OC)OC)C=O)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients