Methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 75411952
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| Compound Synonyms | Compound NP-019570, CHEBI:182038, AKOS040738185, FS-8116, NCGC00385752-02, Methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate, NCGC00385752-02_C18H28O11_1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-methoxy-1-methyl-, methyl ester, (1R,4aS,8S,8aS)- |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C18H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZODPOCIKVLNIL-MNMYWMKCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.19 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.684 |
| Compound Name | Methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.256748200000001 |
| Inchi | InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8-,10-,11?,12-,13-,14+,15-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](CC(O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients