(3aS,5S,5aS,9S,9aS)-9-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
PubChem CID: 162953582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5S,5aS,9S,9aS)-9-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSVHIIPNYZDPPR-WKZSZSBNSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.877 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.878 |
| Compound Name | (3aS,5S,5aS,9S,9aS)-9-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-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 | -1.9135909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,9,11,13-14,17H,3-5H2,1-2H3/t6-,9-,11-,13+,14+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H]([C@@H](C3=C(C(=O)C[C@@H]13)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients