Isocalendin
PubChem CID: 12311357
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| Compound Synonyms | Isocalendin, 10481-90-0, (6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one, (+/-)-LOLIOLIDE, CHEMBL4216165, SCHEMBL10181773, XI170625, (6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative), 5,6,7,7a-Tetrahydro-4,4,7a?-trimethyl-6?-hydroxybenzofuran-2(4H)-one, (+/-)-Loliolide |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7aS)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEVQXKKKAVVSMW-HQJQHLMTSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.581 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.27 |
| Compound Name | Isocalendin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6867251999999997 |
| Inchi | InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m1/s1 |
| Smiles | C[C@]12C[C@@H](CC(C1=CC(=O)O2)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients