(1'S,3S,3aR,4R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[3a,4-dihydro-1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde
PubChem CID: 162894542
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'S,3S,3aR,4R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[3a,4-dihydro-1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IKFUOVBMEQRIIS-LTKYSVDLSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1'S,3S,3aR,4R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[3a,4-dihydro-1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.100222600000001 |
| Inchi | InChI=1S/C20H26O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-12,14-15,23H,5-7H2,1-4H3/t12-,14-,15-,20+/m0/s1 |
| Smiles | CC(C)C1=C[C@H]([C@H]2C(=C1O)OC(=O)[C@@]23CCCC([C@@H]3C=O)(C)C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients