cis-(-)-2,4a,5,6,9a-Hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene
PubChem CID: 564747
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| Compound Synonyms | ARHRNUWNRNFXBZ-UHFFFAOYSA-N, cis-(-)-2,4a,5,6,9a-Hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene, 3,5,5,9-Tetramethyl-2,4a,5,6,9,9a-hexahydro-1H-benzo[a]cycloheptene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,9,9-tetramethyl-3,4,4a,5,8,9a-hexahydrobenzo[7]annulene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARHRNUWNRNFXBZ-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | cis-(-)-2,4a,5,6,9a-Hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9798133999999994 |
| Inchi | InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h5-6,10,12-14H,7-9H2,1-4H3 |
| Smiles | CC1C=CCC(C2C1CCC(=C2)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients