(3R,6S,8R)-6,8-dihydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one
PubChem CID: 15884945
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,6S,8R)-6,8-dihydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLVFIKBXIVYVEO-ZDBHGNHJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.142 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.888 |
| Compound Name | (3R,6S,8R)-6,8-dihydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6473955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)10-6-11-9(3)5-12(16)14(11)15(4,18)7-13(10)17/h6,8-9,13,17-18H,5,7H2,1-4H3/t9-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C1C=C([C@H](C[C@@]2(C)O)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients