11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6,9-tetramethyl-11-oxo-, methyl ester
PubChem CID: 632953
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| Compound Synonyms | 6161-70-2, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6,9-tetramethyl-11-oxo-, methyl ester, GBAQJUAXTCJTDK-UHFFFAOYSA-N, DTXSID101115550, Benzoic acid, 4',6'-dihydroxy-4-methoxy-2',3,5',6-tetramethyl-2,3'-oxydi-, .epsilon.-lactone, methyl ester, Methyl 8-hydroxy-3-methoxy-1,4,6,9-tetramethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylate, Methyl 8-hydroxy-3-methoxy-1,4,6,9-tetramethyl-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 | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-9-methoxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBAQJUAXTCJTDK-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.252 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.524 |
| Compound Name | 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6,9-tetramethyl-11-oxo-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.064201488888889 |
| Inchi | InChI=1S/C20H20O7/c1-8-7-12(24-5)9(2)16-13(8)20(23)27-18-11(4)15(21)14(19(22)25-6)10(3)17(18)26-16/h7,21H,1-6H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients