(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene
PubChem CID: 5321095
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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 | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFFSZJFAUMNTMB-UKRRQHHQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.259 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.372 |
| Compound Name | (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1973134 |
| Inchi | InChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=CC1)CCC2(C)C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients