Methyl 2,8-dichloro-10-formyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate
PubChem CID: 14825966
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,8-dichloro-10-formyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H12Cl2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPGKTNCLJSKTKH-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.246 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.791 |
| Compound Name | Methyl 2,8-dichloro-10-formyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.991 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.991 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 427.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.178133257142857 |
| Inchi | InChI=1S/C18H12Cl2O8/c1-5-8-15(7(4-21)13(23)10(5)19)27-16-9(17(24)26-3)11(20)12(22)6(2)14(16)28-18(8)25/h4,22-23H,1-3H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C(=O)OC)Cl)O)C)OC2=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