(4R)-3,5,5-trimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one
PubChem CID: 102317279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C17H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXSOHGIOPJUTRX-RCZWDNKTSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.246 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.43 |
| Compound Name | (4R)-3,5,5-trimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0216048 |
| Inchi | InChI=1S/C17H28O7/c1-9-6-10(19)7-17(2,3)11(9)4-5-23-16-15(22)14(21)13(20)12(8-18)24-16/h6,11-16,18,20-22H,4-5,7-8H2,1-3H3/t11-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients