1,4a,7-Trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one
PubChem CID: 566062
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| Compound Synonyms | SCHEMBL10307297, AK-861/20800003, 1,4a,7-Trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one # |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBRKCJOSZHRKFH-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 1,4a,7-Trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5324964 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3 |
| Smiles | CC1C2CCC3(C4(O3)CC=C(C4C2OC1=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients