(3S,3aS,4E,6E,10E,11aR)-4-hydroxy-3,6,10-trimethyl-3a,8,9,11a-tetrahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 163087668
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,4E,6E,10E,11aR)-4-hydroxy-3,6,10-trimethyl-3a,8,9,11a-tetrahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPFMQQOEBRCEBH-BXALCTJWSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.833 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.202 |
| Compound Name | (3S,3aS,4E,6E,10E,11aR)-4-hydroxy-3,6,10-trimethyl-3a,8,9,11a-tetrahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.8159963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,7-8,11,13-14,16H,4,6H2,1-3H3/b9-5+,10-8+,12-7+/t11-,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@H]/2[C@@H](/C=C(/CC/C=C(/C=C2/O)\C)\C)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients