(3aS,5S,5aR,8aR)-5-hydroxy-1,3a,5-trimethyl-8-methylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan-2-one
PubChem CID: 162859066
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 | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5S,5aR,8aR)-5-hydroxy-1,3a,5-trimethyl-8-methylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCXUGQRQMAEGRG-VZAMPYOESA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.32 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.119 |
| Compound Name | (3aS,5S,5aR,8aR)-5-hydroxy-1,3a,5-trimethyl-8-methylidene-4,5a,6,7,8a,9-hexahydroazuleno[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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4115637999999997 |
| Inchi | InChI=1S/C16H22O3/c1-9-5-6-12-11(9)7-13-10(2)14(17)19-16(13,4)8-15(12,3)18/h11-12,18H,1,5-8H2,2-4H3/t11-,12+,15-,16-/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@H](CCC3=C)[C@@](C[C@@]2(OC1=O)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