(1S,3aR,4R,7S)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulene-1,4,7-triol
PubChem CID: 57404490
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,4R,7S)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulene-1,4,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWHFDICMLWAOHN-FAAHXZRKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.761 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.239 |
| Compound Name | (1S,3aR,4R,7S)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulene-1,4,7-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8991939999999998 |
| Inchi | InChI=1S/C15H26O3/c1-10(2)15(18)8-7-14(4,17)11-5-6-13(3,16)12(11)9-15/h9-11,16-18H,5-8H2,1-4H3/t11-,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@]1(CC[C@@]([C@@H]2CC[C@](C2=C1)(C)O)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients