3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione
PubChem CID: 13321638
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| Compound Synonyms | 4717-57-1, 3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione, DTXSID80536776, 1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-, 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-dione, SCHEMBL901386, DTXCID10487565, tetrahydro-2-benzofuran-1,3-dione, EAA71757, 2,3,4,5-tetrahydrophthalic anhydride, EN300-741996 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C8H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVGQCWWUXBWHHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4637238 |
| Inchi | InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6H,1-2,4H2 |
| Smiles | C1CC=C2C(C1)C(=O)OC2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients