(3R,4aS,5R)-4a,5-dimethyl-7-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID: 162837356
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aS,5R)-4a,5-dimethyl-7-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalene |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C16H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHZKVVITYBMLFH-FMKPAKJESA-N |
| Fcsp3 | 0.625 |
| Logs | -5.465 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.041 |
| Compound Name | (3R,4aS,5R)-4a,5-dimethyl-7-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 216.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.328481599999999 |
| Inchi | InChI=1S/C16H24/c1-11(2)14-6-7-15-9-12(3)8-13(4)16(15,5)10-14/h9,13-14H,1,3,6-8,10H2,2,4-5H3/t13-,14-,16+/m1/s1 |
| Smiles | C[C@@H]1CC(=C)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients