(4aR,5R,6S,8R,8aS,9aR)-6,8-dihydroxy-9a-methoxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 145952778
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| Compound Synonyms | CHEMBL4168519 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5R,6S,8R,8aS,9aR)-6,8-dihydroxy-9a-methoxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDLRWENGKQJPLR-UQOVNEJGSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.34 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.594 |
| Compound Name | (4aR,5R,6S,8R,8aS,9aR)-6,8-dihydroxy-9a-methoxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2036506 |
| Inchi | InChI=1S/C16H24O5/c1-8-10-5-11-9(2)14(19)21-16(11,20-4)7-15(10,3)13(18)6-12(8)17/h8,10,12-13,17-18H,5-7H2,1-4H3/t8-,10-,12+,13-,15+,16-/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1CC3=C(C(=O)O[C@@]3(C2)OC)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