methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
PubChem CID: 163023815
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOSPKFCLBIRZGS-DZLLMUEISA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.835 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.344 |
| Compound Name | methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1059026000000003 |
| Inchi | InChI=1S/C14H22O7/c1-8-7-14(9(2)18-5,12(17)19-6)21-11(16)13(8,4)20-10(3)15/h8-9H,7H2,1-6H3/t8-,9+,13+,14-/m0/s1 |
| Smiles | C[C@H]1C[C@](OC(=O)[C@]1(C)OC(=O)C)([C@@H](C)OC)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients