(3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one
PubChem CID: 163099815
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C18H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXLOFNHWMAAUEM-UBMMXFHCSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -1.574 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.254 |
| Compound Name | (3R)-3-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0562376307692314 |
| Inchi | InChI=1S/C18H24O8/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/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,18+/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1C2=CC=CC=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