Dehydroachillin
PubChem CID: 301781
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| Compound Synonyms | DEHYDROACHILLIN, NSC180034, 6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione, NSC659938, NSC-180034, DTXSID20957567, LBA15007, 6,9-Dimethyl-3-methylene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, 6,9-dimethyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione, 6,9-Dimethyl-3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | SKNVIAFTENCNGB-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | Dehydroachillin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.3058979999999996 |
| Inchi | InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 |
| Smiles | CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H16O3 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Lavandulifolium (Plant) Rel Props:Source_db:cmaup_ingredients