2-[(2R,5S,8aR)-2-hydroperoxy-3-methyl-8-methylidene-2,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
PubChem CID: 163040885
Connections displayed (default: 10).
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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 | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,5S,8aR)-2-hydroperoxy-3-methyl-8-methylidene-2,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSUFADVRKDUZLO-OUCADQQQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.895 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.155 |
| Compound Name | 2-[(2R,5S,8aR)-2-hydroperoxy-3-methyl-8-methylidene-2,4,5,6,7,8a-hexahydro-1H-azulen-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0348947999999996 |
| Inchi | InChI=1S/C15H24O3/c1-9-5-6-11(15(3,4)16)7-13-10(2)14(18-17)8-12(9)13/h11-12,14,16-17H,1,5-8H2,2-4H3/t11-,12+,14+/m0/s1 |
| Smiles | CC1=C2C[C@H](CCC(=C)[C@H]2C[C@H]1OO)C(C)(C)O |
| 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