(1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
PubChem CID: 11074500
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGTRJVCFDUCKCM-IGHBBLSQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.509 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.447 |
| Compound Name | (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6459133999999995 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12+,13+,14+/m0/s1 |
| Smiles | C[C@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melaleuca Alternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients