6,9a-Dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID: 257272
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| Compound Synonyms | MLS002701926, NSC85235, SMR001565510, 10.Alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 6.beta.-hydroxy-4-oxo-, .gamma.-lactone, 6,9a-dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione, NSC-85235, cid_257272, SCHEMBL3463664, CHEMBL1730820, BDBM97029, DTXSID30871720, IFXGCKRDLITNAU-UHFFFAOYSA-N, 6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione, 6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione, NCI60_041869, 10.alpha.H-Ambrosa-2, 6.beta.-hydroxy-4-oxo-, .gamma.-lactone, 6,9a-Dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione, 6,9a-Dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione #, 6,9a-dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-quinone, {Azuleno[4,5-b]furan-2,9-dione,} 3,3a,4,5,6,6a,9a, 9b-octahydro-6,9a-dimethyl-3-methylene-, {[3aS-(3a.alpha.,6.beta.,} 6a.alpha.,9a.beta.,9b.alpha.)]-, Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, [3as-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-, Azuleno[4,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236, O95149, P83916, O89049, Q9UNA4, Q9Y253, P84022, O75496, Q9HC16, Q99700, P38398, P01215, P51531, Q9NUW8, O75874, Q03431, n.a. |
| Iupac Name | 6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFXGCKRDLITNAU-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.908 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.822 |
| Compound Name | 6,9a-Dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0159971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3 |
| Smiles | CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all