6,7-Dimethoxydihydrolindbladione
PubChem CID: 10991655
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| Compound Synonyms | 6,7-dimethoxydihydrolindbladione, CHEMBL459205, 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione, 2,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)-[1,4]-naphthoquinone, 581102-04-7 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBCLWCRRZXKXIS-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.741 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.091 |
| Compound Name | 6,7-Dimethoxydihydrolindbladione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0950762000000003 |
| Inchi | InChI=1S/C18H20O7/c1-4-5-9(19)6-7-10-14(20)13-11(16(22)15(10)21)8-12(24-2)18(25-3)17(13)23/h8,20,23H,4-7H2,1-3H3 |
| Smiles | CCCC(=O)CCC1=C(C2=C(C(=C(C=C2C(=O)C1=O)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients