[(2S,3S)-2-[(E,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID: 102316553
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3S)-2-[(E,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C18H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRTCWLFNWYFKGZ-QLQSPRJFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.052 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.386 |
| Compound Name | [(2S,3S)-2-[(E,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.281356000000001 |
| Inchi | InChI=1S/C18H24O10/c1-9(25-10(2)19)17(24)14(26-11(3)20)6-5-13(22)18-15(27-12(4)21)7-8-16(23)28-18/h5-9,13-15,17-18,22,24H,1-4H3/b6-5+/t9-,13?,14?,15-,17?,18-/m0/s1 |
| Smiles | C[C@@H](C(C(/C=C/C([C@H]1[C@H](C=CC(=O)O1)OC(=O)C)O)OC(=O)C)O)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients