Cetraric acid

4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

Also Known As: Cetraric acid|Cetrarin|STICTIN|CETRARIC ACID [MI]|EINECS 207-697-2|4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid|9-ETHOXYMETHYL-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXODIBENZO[B,E][1,4]DIOXEPIN-7-CARBOXYLIC ACID|9-Ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo(b,e)(1,4)dioxepin-7-carboxylic acid|11H-DIBENZO(B,E)(1,4)DIOXEPIN-7-CARBOXYLIC ACID, 9-(ETHOXYMETHYL)-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXO-|207-697-2|4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid|7-(ethoxymethyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid|9-(Ethoxymethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid|9-(Ethoxymethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid|9-(Ethoxymethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid|9-ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo[b,e][1,4]dioxepin-7-carboxylicacid|ISOPHTHALALDEHYDIC ACID, 2-((3-CARBOXY-.ALPHA.5-ETHOXY-4,6-DIHYDROXY-2,5-XYLYL)OXY)-4-HYDROXY-6-METHYL-, .EPSILON.-LACTONE

Molecular Formula	C20H18O9
Molecular Weight	402.0951 g/mol
LogP	3.08674
Topological Polar Surface Area	139.59 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	8
Rotatable Bonds	5
Exact Mass	402.0951
Monoisotopic Mass	402.0951
Heavy Atoms	29
Complexity	1053.1381

Chemical Identifiers

CAS Number	489-49-6
SMILES	CCOCC1=C(C(=C(C2=C1OC(=O)C3=C(O2)C(=C(C=C3C)O)C=O)C)C(=O)O)O