(4aR,5R,6S,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 145959894
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| Compound Synonyms | CHEMBL4160221 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,5R,6S,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UISCTFSTDXPREU-NZPXZISSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.04 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.908 |
| Compound Name | (4aR,5R,6S,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8-hexahydrobenzo[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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2914901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h6,8,10-11,13,16-17H,4-5H2,1-3H3/t8-,10-,11+,13-,15+/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1CC3=C(C(=O)OC3=C2)C)C)O)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