(1S,3aS,4R,8aS)-1,7-dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione
PubChem CID: 21632420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aS,4R,8aS)-1,7-dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROSDDZANWHTUAA-RNJOBUHISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.218 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.21 |
| Compound Name | (1S,3aS,4R,8aS)-1,7-dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8460018 |
| Inchi | InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3/t10-,11+,12-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C=C(C(=O)C[C@@H]([C@@H]2CC1=O)C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients