2,8-Dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde
PubChem CID: 14825964
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H12Cl2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHWGPZNTALJDRQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.029 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.155 |
| Compound Name | 2,8-Dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.996 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.996 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 411.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.052885488888889 |
| Inchi | InChI=1S/C18H12Cl2O7/c1-6-10-16(9(5-22)13(23)11(6)19)26-17-8(4-21)12(20)14(25-3)7(2)15(17)27-18(10)24/h4-5,23H,1-3H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C=O |
| 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