(6S,7R,8R)-8-(6-hydroxy-1,3-benzodioxol-5-yl)-2-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID: 155515220
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| Compound Synonyms | CHEMBL4441325 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7R,8R)-8-(6-hydroxy-1,3-benzodioxol-5-yl)-2-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGWLOOUXRRLLPG-XVYUCKLSSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.051 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.618 |
| Compound Name | (6S,7R,8R)-8-(6-hydroxy-1,3-benzodioxol-5-yl)-2-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9908880307692316 |
| Inchi | InChI=1S/C20H20O6/c1-9-4-11-14(22)7-17(24-3)20(23)19(11)18(10(9)2)12-5-15-16(6-13(12)21)26-8-25-15/h5-7,9-10,18,21H,4,8H2,1-3H3/t9-,10+,18+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3O)OCO4)C(=O)C(=CC2=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients