(2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 156021513
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| Compound Synonyms | CHEMBL4648619 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C16H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNJHRGRTFLOPBF-XSGSKYOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.098 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.171 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1R,6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3941304000000003 |
| Inchi | InChI=1S/C16H28O8/c1-7-8(5-17)16(2,3)4-9(19)14(7)24-15-13(22)12(21)11(20)10(6-18)23-15/h9-15,17-22H,4-6H2,1-3H3/t9-,10+,11+,12-,13+,14+,15-/m0/s1 |
| Smiles | CC1=C(C(C[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients