(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
PubChem CID: 642939
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| Compound Synonyms | SCHEMBL21563315 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXMQLZQSIOVSTQ-VZGVWICMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.441 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.455 |
| Compound Name | (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9387909999999993 |
| Inchi | InChI=1S/C15H18O4/c1-7-3-4-9-11(7)13-12(8(2)14(17)19-13)10(16)5-15(9)6-18-15/h3,9-13,16H,2,4-6H2,1H3/t9-,10-,11+,12-,13-,15-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]24CO4)O)C(=C)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients