(3R,3aS)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID: 11280198
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aS)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMZOLLLUCBNZTC-BVWOKLKOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.781 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.106 |
| Compound Name | (3R,3aS)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9734668000000006 |
| Inchi | InChI=1S/C18H28O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h5,9-10,12-16,18-22H,2-4,6-8H2,1H3/t9-,10-,12+,13+,14+,15-,16+,18+/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1[C@H]2CCCC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients