(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
PubChem CID: 163087325
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFKBZIHXTPWMQJ-KBMXLJTQSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.872 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.978 |
| Compound Name | (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0965637999999993 |
| Inchi | InChI=1S/C16H22O3/c1-9-8-16(4)12(10(2)14(17)19-16)7-13-11(9)5-6-15(13,3)18/h13,18H,5-8H2,1-4H3/t13-,15+,16+/m1/s1 |
| Smiles | CC1=C2CC[C@]([C@@H]2CC3=C(C(=O)O[C@]3(C1)C)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients