(3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID: 162965766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWHZNPIYQAOPQX-WPQODPODSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.427 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.412 |
| Compound Name | (3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3287241999999995 |
| Inchi | InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15+,17-/m0/s1 |
| Smiles | CCO[C@H]1C2=C(C(=O)O1)[C@]3(CCCC([C@@H]3C[C@@H]2O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients