10,10-Dimethyloctahydro-6,8b-ethanocyclopenta(de)isochromene-1,4-dione
PubChem CID: 442299
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| Compound Synonyms | Quadrone, 87480-01-1, Quadrone, (+)-, UNII-0P4EB9PILJ, 0P4EB9PILJ, NSC 284437, 10,10-Dimethyloctahydro-6,8b-ethanocyclopenta(de)isochromene-1,4-dione, CHEBI:8690, (1S,2S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione, NSC-284437, (+)-quadrone, 66550-08-1, CHEMBL509106, CCG-36374, C09537, DTXSID30985154, QUADRONE (+)-FORM [MI], 6,8b-Ethano-8bH-cyclopenta(de)-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3aalpha,5abeta,6alpha,8aalpha,8balpha)-, Q27108135, 10,10-Dimethyloctahydro-6,8b-ethanoindeno[1,7-cd]pyran-1,4-dione, 6,8B-ETHANO-8BH-CYCLOPENTA(DE)-2-BENZOPYRAN-1,4-DIONE, OCTAHYDRO-10,10-DIMETHYL-, (3AR,5A.BETA.,6S,8AS,8BS)-, 6,8B-ETHANO-8BH-CYCLOPENTA(DE)-2-BENZOPYRAN-1,4-DIONE, OCTAHYDRO-10,10-DIMETHYL-, (3AR-(3A.ALPHA.,5A.BETA.,6.ALPHA.,8A.ALPHA.,8B.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 | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBIDMUQZCCGABN-UXSWQMMLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.717 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.571 |
| Compound Name | 10,10-Dimethyloctahydro-6,8b-ethanocyclopenta(de)isochromene-1,4-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7340963999999994 |
| Inchi | InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1 |
| Smiles | CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients