W2V
Summary
| Name: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid |
| Formula: | C13 H16 O4 |
| Formal charge: | 0 |
| Formula weight: | 236.264 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{S})-4-(3-methoxyphenyl)oxane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(C1CCOCC1C(O)=O)cc(cc2)OC |
| InChI | InChI | 1.03 | InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)/t11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | RGWPZWUASAWZRN-VXGBXAGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)[C@H]2CCOC[C@H]2C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)[CH]2CCOC[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)[C@H]2CCOC[C@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)C2CCOCC2C(=O)O |
