[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enoxy]oxan-2-yl]methyl acetate
PubChem CID: 163037999
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDMRDCGPHBCDLB-DOETWJALSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.571 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.714 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enoxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5582668000000006 |
| Inchi | InChI=1S/C18H28O8/c1-9(2)12(6-13(20)10(3)4)7-25-18-17(23)16(22)15(21)14(26-18)8-24-11(5)19/h12,14-18,21-23H,1,3,6-8H2,2,4-5H3/t12-,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC(=C)[C@@H](CC(=O)C(=C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients