(1S,4R)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-2-ene-1,4-diol
PubChem CID: 163012126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-2-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSZLGEHZLXBMON-VHSXEESVSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.488 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.601 |
| Compound Name | (1S,4R)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-2-ene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8153561999999999 |
| Inchi | InChI=1S/C10H18O3/c1-8(2,11)10(13)6-4-9(3,12)5-7-10/h4,6,11-13H,5,7H2,1-3H3/t9-,10+/m0/s1 |
| Smiles | C[C@]1(CC[C@](C=C1)(C(C)(C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients