3-methyl-1-[(2S,3'S,4'R,5'R)-3',4,4',5',6-pentahydroxyspiro[3H-1-benzofuran-2,2'-oxane]-7-yl]butan-1-one
PubChem CID: 54769491
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-methyl-1-[(2S,3'S,4'R,5'R)-3',4,4',5',6-pentahydroxyspiro[3H-1-benzofuran-2,2'-oxane]-7-yl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEENITLHYWQDTC-IRWJRLHMSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.24 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.298 |
| Compound Name | 3-methyl-1-[(2S,3'S,4'R,5'R)-3',4,4',5',6-pentahydroxyspiro[3H-1-benzofuran-2,2'-oxane]-7-yl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.312701 |
| Inchi | InChI=1S/C17H22O8/c1-7(2)3-10(19)13-11(20)4-9(18)8-5-17(25-15(8)13)16(23)14(22)12(21)6-24-17/h4,7,12,14,16,18,20-23H,3,5-6H2,1-2H3/t12-,14-,16+,17+/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C2=C1O[C@@]3(C2)[C@H]([C@@H]([C@@H](CO3)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients