[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID: 44631994
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1077609 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COVZIUXOQFAJNB-MYMCGMNMSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9141311999999999 |
| Inchi | InChI=1S/C16H26O8/c1-16(2,22)9-5-3-8(4-6-9)14(20)23-7-10-11(17)12(18)13(19)15(21)24-10/h3,9-13,15,17-19,21-22H,4-7H2,1-2H3/t9-,10+,11+,12-,13+,15+/m0/s1 |
| Smiles | CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients