(3aR,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione
PubChem CID: 163026541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUJXAQRTUWTDAU-UPYBOPHASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.39 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.936 |
| Compound Name | (3aR,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1403909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-8-9-5-14(2)11(3-4-12(14)16)15(7-18-15)6-10(9)19-13(8)17/h9-11H,1,3-7H2,2H3/t9-,10-,11-,14+,15+/m1/s1 |
| Smiles | C[C@]12C[C@H]3[C@@H](C[C@@]4([C@@H]1CCC2=O)CO4)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients