(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 139051048
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| Compound Synonyms | CHEMBL4164646 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBBUGPDDEYSQPX-XXUMUBMXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.714 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.941 |
| Compound Name | (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6220839999999996 |
| Inchi | InChI=1S/C15H20O5/c1-7-8-4-10-14(2,6-9(8)20-13(7)18)11(16)5-12(17)15(10,3)19/h6,10-12,16-17,19H,4-5H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@](C=C2OC1=O)([C@@H](C[C@@H]([C@@]3(C)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients