4-Methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde
PubChem CID: 44577549
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| Compound Synonyms | CHEMBL469033 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BICDXNLFAKAUHD-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-Methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9028770000000006 |
| Inchi | InChI=1S/C18H18O7/c1-9-6-13(23-3)17(24-4)18(25-5)14(9)15-10(8-19)11(20)7-12(22-2)16(15)21/h6-8H,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1C2=C(C(=O)C=C(C2=O)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