2,4,4-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID: 102596097
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2,4,4-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C22H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLZFGILSEBIZHZ-LWZURRPWSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -1.761 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.928 |
| Compound Name | 2,4,4-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5857116000000013 |
| Inchi | InChI=1S/C22H36O12/c1-9-10(22(2,3)5-4-11(9)24)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h12-21,23,25-30H,4-8H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | CC1=C(C(CCC1=O)(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients