1YE
Summary
Name: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid |
Formula: | C17 H14 O4 |
Formal charge: | 0 |
Formula weight: | 282.291 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid |
OpenEye OEToolkits | 1.7.6 | 2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C |
InChI | InChI | 1.03 | InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) |
InChIKey | InChI | 1.03 | XGOYIMQSIKSOBS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C |
SMILES | CACTVS | 3.385 | Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O |