(4aS,5S,8S,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 145958686
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| Compound Synonyms | CHEMBL4161677 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,8S,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJSBLJSUUUMNTF-JURCDPSOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.772 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.45 |
| Compound Name | (4aS,5S,8S,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1339901999999995 |
| Inchi | InChI=1S/C15H20O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h7,11-12,16,18H,4-6H2,1-3H3/t11-,12-,14-,15-/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](CC[C@@H]([C@]3(C=C2OC1=O)C)O)(C)O |
| 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