6,11-Dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one
PubChem CID: 25112478
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,11-dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJMAJWCJOQXJMH-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.831 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.029 |
| Compound Name | 6,11-Dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.636884461538463 |
| Inchi | InChI=1S/C19H16O7/c1-19(2)7-6-9-13(26-19)8-11(21)14-15(9)25-17-12(24-18(14)22)5-4-10(20)16(17)23-3/h4-8,20-21H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C=CC(=C4OC)O)OC3=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients