BD1
Summary
| Name: | 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE |
| Formula: | C7 H10 O3 |
| Formal charge: | 0 |
| Formula weight: | 142.152 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2r,3aR,7aS)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-2-ol |
| OpenEye OEToolkits | 1.5.0 | (3aR,7aS)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O1C2CC=CCC2OC1O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1O[C@H]2CC=CC[C@H]2O1 |
| SMILES | CACTVS | 3.341 | O[CH]1O[CH]2CC=CC[CH]2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C=CC[C@@H]2[C@H]1OC(O2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C=CCC2C1OC(O2)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-2,5-8H,3-4H2/t5-,6+,7+ |
| InChIKey | InChI | 1.03 | VYBGCFNFGGLKAA-ZMONIFLSSA-N |
