8-Chloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde
PubChem CID: 14825963
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-chloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H13ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNHNGRCYHNINRA-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.882 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.103 |
| Compound Name | 8-Chloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.035 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4550760615384615 |
| Inchi | InChI=1S/C18H13ClO7/c1-7-11(24-3)4-9(5-20)16-15(7)26-18(23)12-8(2)13(19)14(22)10(6-21)17(12)25-16/h4-6,22H,1-3H3 |
| Smiles | CC1=C(C=C(C2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)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