(4S)-4-[(I(2)-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one
PubChem CID: 95789921
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| Compound Synonyms | CHEMBL4635088, DTXSID401146524, (4S)-4-[(I(2)-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one, 189148-81-0 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOONTNRMWNJWCL-PLJUSGQGSA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.019 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.108 |
| Compound Name | (4S)-4-[(I(2)-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0951373999999998 |
| Inchi | InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients