Methyl 4-methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carboxylate
PubChem CID: 44577548
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| Compound Synonyms | CHEMBL468864 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 4-methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYQIIYFULSWCHH-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.41 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.869 |
| Compound Name | Methyl 4-methoxy-3,6-dioxo-2-(2,3,4-trimethoxy-6-methylphenyl)cyclohexa-1,4-diene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2555826444444453 |
| Inchi | InChI=1S/C19H20O8/c1-9-7-12(24-3)17(25-4)18(26-5)13(9)15-14(19(22)27-6)10(20)8-11(23-2)16(15)21/h7-8H,1-6H3 |
| Smiles | CC1=CC(=C(C(=C1C2=C(C(=O)C=C(C2=O)OC)C(=O)OC)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calanthe Tricarinata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Calanthe Triplicata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Daphne Arisanensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Reference: