Methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate
PubChem CID: 14825965
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H14Cl2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPCHTQNLZKWIGB-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.882 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.302 |
| Compound Name | Methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.007 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 441.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.396064696551725 |
| Inchi | InChI=1S/C19H14Cl2O8/c1-6-9-16(8(5-22)13(23)11(6)20)28-17-10(18(24)27-4)12(21)14(26-3)7(2)15(17)29-19(9)25/h5,23H,1-4H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients