furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
PubChem CID: 56957570
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C11H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDGRHJLOLKKFQC-YAOIVLIJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.669 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.262 |
| Compound Name | furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 258.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.026456755555555 |
| Inchi | InChI=1S/C11H14O7/c12-4-6-7(13)9(15)10(16)11(18-6)8(14)5-2-1-3-17-5/h1-3,6-7,9-13,15-16H,4H2/t6-,7-,9+,10-,11+/m1/s1 |
| Smiles | C1=COC(=C1)C(=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alchornea Trewioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caulerpa Sertularioides (Plant) Rel Props:Source_db:cmaup_ingredients