| SpectraBase Spectrum ID |
39THuX1HZue |
| Name |
11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester |
| Alternate Name(s) |
benzyl 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylate
Benzyl physodate |
| CAS Registry Number |
56484-77-6 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C33H36O8 |
| InChI |
InChI=1S/C33H36O8/c1-3-5-8-14-23(34)16-22-17-24(35)18-27-29(22)33(38)41-28-19-26(36)30(25(31(28)40-27)15-9-6-4-2)32(37)39-20-21-12-10-7-11-13-21/h7,10-13,17-19,35-36H,3-6,8-9,14-16,20H2,1-2H3 |
| InChIKey |
YLKIZGNOQOARNV-UHFFFAOYSA-N |
| Molecular Weight |
560.643 g/mol |
| SMILES |
Oc1c(c(c2c(OC(c3c(cc(cc3O2)O)CC(=O)CCCCC)=O)c1)CCCCC)C(OCc1ccccc1)=O |
| SPLASH |
splash10-0kdl-9200000000-7f7fd1aee336eeffa189 |
| Source of Spectrum |
B-28-856-0 |
| Wiley ID |
1406777 |
![11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester](/api/spectrum/39THuX1HZue/structure.png?h=300&w=458 "11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester")
