2-[(3R,3aR,5S,8aS)-3-hydroperoxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]propan-2-ol
PubChem CID: 162915438
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3R,3aR,5S,8aS)-3-hydroperoxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMXUTKWKYLPUHX-KYEXWDHISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.513 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.165 |
| Compound Name | 2-[(3R,3aR,5S,8aS)-3-hydroperoxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4884947999999993 |
| Inchi | InChI=1S/C15H24O3/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)18-17/h7-8,11-13,16-17H,1,5-6,9H2,2-4H3/t11-,12+,13+,15+/m0/s1 |
| Smiles | C[C@]1(C=C[C@H]2[C@H]1C[C@H](CCC2=C)C(C)(C)O)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients