(3aS,4S,7R,7aS)-3a,7a-Dimethyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoindene
PubChem CID: 15558667
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| Compound Synonyms | HKLBEHRJWPWLOB-UHFFFAOYSA-N, (3aS,4S,7R,7aS)-3a,7a-Dimethyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoindene, 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-3a,7a-dimethyl-, [3aS-(3a.alpha.,4.beta.,7.beta.,7a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyltricyclo[5.2.1.02,6]dec-3-ene |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C12H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKLBEHRJWPWLOB-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.652 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.705 |
| Compound Name | (3aS,4S,7R,7aS)-3a,7a-Dimethyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoindene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4039111999999996 |
| Inchi | InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3 |
| Smiles | CC12CC=CC1(C3CCC2C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients