(1R,2R,3R,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane
PubChem CID: 101973934
Connections displayed (default: 10).
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| Compound Synonyms | Bicycloelemene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,3R,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKQMMFFQYMYQOJ-COMQUAJESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.722 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.236 |
| Compound Name | (1R,2R,3R,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane |
| 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 | -4.4589134 |
| Inchi | InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m1/s1 |
| Smiles | CC(=C)[C@H]1[C@H]2[C@H](C2(C)C)CC[C@]1(C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients