11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo-, methyl ester
PubChem CID: 632167
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| Compound Synonyms | TXLRRTYAEXHCQV-UHFFFAOYSA-N, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo-, methyl ester, Methyl 8-hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylate # |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-9-methoxy-1,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXLRRTYAEXHCQV-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.967 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.818 |
| Compound Name | 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.756783661538462 |
| Inchi | InChI=1S/C19H18O7/c1-8-6-12(23-4)9(2)17-14(8)19(22)25-13-7-11(20)15(18(21)24-5)10(3)16(13)26-17/h6-7,20H,1-5H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)OC)C)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients