1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID: 54769490
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDYGAWXKXFSIGF-RDPSFJRHSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.744 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.762 |
| Compound Name | 1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.202566600000002 |
| Inchi | InChI=1S/C27H32O10/c1-11(2)5-15(30)22-17(32)9-19(34)25(26(22)36)24(20(35)10-28)21-7-13-14(29)8-18(33)23(27(13)37-21)16(31)6-12(3)4/h7-9,11-12,20,24,28-29,32-36H,5-6,10H2,1-4H3/t20-,24-/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)[C@H](C2=CC3=C(O2)C(=C(C=C3O)O)C(=O)CC(C)C)[C@H](CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients