(1S,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,8,8a-tetrahydroazulene-5,6-dione
PubChem CID: 101720148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,8,8a-tetrahydroazulene-5,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEILXRWABYBNIT-WFASDCNBSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.097 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.549 |
| Compound Name | (1S,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,8,8a-tetrahydroazulene-5,6-dione |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3560963999999993 |
| Inchi | InChI=1S/C15H20O3/c1-8(2)11-7-12-10(5-6-15(12,4)18)9(3)13(16)14(11)17/h12,18H,5-7H2,1-4H3/t12-,15-/m0/s1 |
| Smiles | CC1=C2CC[C@]([C@H]2CC(=C(C)C)C(=O)C1=O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients