(1S,2R,3R,4R,5S)-2-methyl-5-propan-2-ylcyclohexane-1,2,3,4-tetrol
PubChem CID: 162904878
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,3R,4R,5S)-2-methyl-5-propan-2-ylcyclohexane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C10H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFASMKQYOXGOCQ-SRQGCSHVSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.03 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.005 |
| Compound Name | (1S,2R,3R,4R,5S)-2-methyl-5-propan-2-ylcyclohexane-1,2,3,4-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8262491999999999 |
| Inchi | InChI=1S/C10H20O4/c1-5(2)6-4-7(11)10(3,14)9(13)8(6)12/h5-9,11-14H,4H2,1-3H3/t6-,7-,8+,9+,10+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@@H]([C@@]([C@@H]([C@@H]1O)O)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients