(3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one
PubChem CID: 186612
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| Compound Synonyms | aeroplysinin-2, 37676-85-0, (+-)-Aeroplysinin 2, (3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one, CHEMBL498138, SCHEMBL8269873, DTXSID00958714, 5,7-Dibromo-3a-hydroxy-6-methoxy-3a,7a-dihydro-1-benzofuran-2(3H)-one, 2(3H)-Benzofuranone, 5,7-dibromo-3a,7a-dihydro-3a-hydroxy-6-methoxy-, cis- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C9H8Br2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIWGLWRAFFMGTG-DTWKUNHWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.643 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.823 |
| Compound Name | (3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.877 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.879 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 339.96 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2345954 |
| Inchi | InChI=1S/C9H8Br2O4/c1-14-7-4(10)2-9(13)3-5(12)15-8(9)6(7)11/h2,8,13H,3H2,1H3/t8-,9+/m0/s1 |
| Smiles | COC1=C([C@H]2[C@](CC(=O)O2)(C=C1Br)O)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all