(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
PubChem CID: 10967106
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 | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPCGSRPICJBRCD-XGUBFFRZSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.362 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.701 |
| Compound Name | (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6334931999999993 |
| Inchi | InChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@@]1(CC[C@]([C@@H](C1)O)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cheilanthes Mysurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Source_db:cmaup_ingredients