(3As,7aR)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
PubChem CID: 25199269
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| Compound Synonyms | Cleroindicin C, 189264-44-6, (3As,7aR)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one, 183626-28-0, (3aR,7aS)-Hexahydro-3a-hydroxy-6(2H)-benzofuranone, CHEMBL463263, AKOS032962176, FS-10520, (3AS,7AR)-3A-HYDROXY-HEXAHYDRO-1-BENZOFURAN-6-ONE |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,7aR)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C8H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCBQZDMJIVJQLX-SFYZADRCSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.676 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.009 |
| Compound Name | (3As,7aR)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 156.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.36102219999999996 |
| Inchi | InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m1/s1 |
| Smiles | C1C[C@@]2(CCO[C@@H]2CC1=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Controversa (Plant) Rel Props:Source_db:cmaup_ingredients