2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]cycloprop-2-en-1-one
PubChem CID: 162866880
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]cycloprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKIKMPZURPYPCN-ZIBATOQPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.265 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.759 |
| Compound Name | 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]cycloprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5030588 |
| Inchi | InChI=1S/C15H20O/c1-10-4-3-5-12-7-6-11(9-15(10,12)2)13-8-14(13)16/h5,8,10-11H,3-4,6-7,9H2,1-2H3/t10-,11-,15+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(C[C@H](CC2)C3=CC3=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients