methyl (1R,4aS,7R,7aS)-4'-ethyl-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID: 162896390
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aS,7R,7aS)-4'-ethyl-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCBAUTKHFXTAMI-WCYAWGFTSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.93 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.231 |
| Compound Name | methyl (1R,4aS,7R,7aS)-4'-ethyl-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 454.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9653536000000011 |
| Inchi | InChI=1S/C21H26O11/c1-3-9-6-21(32-17(9)26)5-4-10-11(18(27)28-2)8-29-19(13(10)21)31-20-16(25)15(24)14(23)12(7-22)30-20/h4-6,8,10,12-16,19-20,22-25H,3,7H2,1-2H3/t10-,12-,13-,14-,15+,16-,19-,20+,21-/m1/s1 |
| Smiles | CCC1=C[C@@]2(C=C[C@H]3[C@@H]2[C@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients