(3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione
PubChem CID: 162922509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFTDYLWHQBXSEI-JUBNYVGKSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.828 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.167 |
| Compound Name | (3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.345583 |
| Inchi | InChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(22)17-14-11-13-12-26-19(24)16(13)18(23)21(14,2)27-20(17)25/h14-15,17,22H,3-12H2,1-2H3/t14-,15-,17+,21-/m0/s1 |
| Smiles | CCCCCCCCC[C@@H]([C@H]1[C@@H]2CC3=C(C(=O)[C@]2(OC1=O)C)C(=O)OC3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Bovei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Verbascum Fruticulosum (Plant) Rel Props:Source_db:cmaup_ingredients