(1R,2R,6S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane
PubChem CID: 6427472
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| Compound Synonyms | .beta.-Barbatene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,6S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTONMYLSQISFQA-JALIKCBVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.016 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.761 |
| Compound Name | (1R,2R,6S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane |
| 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 | -4.2507133999999995 |
| Inchi | InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12?,13-,14+,15-/m1/s1 |
| Smiles | C[C@@]12CCC(=C)C(C1)[C@]3([C@@]2(CCC3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients