(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
PubChem CID: 10786012
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| Compound Synonyms | DTXSID301165670, 198832-70-1, 3-Methyl-2-buten-1-yl 6-O-D-apio-I(2)-D-furanosyl-I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C16H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBDIFTBEAJHIPD-NOJQTOCASA-N |
| Fcsp3 | 0.875 |
| Logs | -1.568 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.405 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 380.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2685180000000004 |
| Inchi | InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3/t9-,10-,11+,12-,13+,14-,15-,16-/m1/s1 |
| Smiles | CC(=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients