(3S,4R,4aS,5S)-4-ethenyl-5-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID: 162862299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4R,4aS,5S)-4-ethenyl-5-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C17H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFQDEJFBZLWXHW-RYWXSTSXSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -1.109 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.396 |
| Compound Name | (3S,4R,4aS,5S)-4-ethenyl-5-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0610878000000004 |
| Inchi | InChI=1S/C17H24O10/c1-3-7-11-8(15(22)24-6-10(11)23-2)5-25-16(7)27-17-14(21)13(20)12(19)9(4-18)26-17/h3,5,7,9-14,16-21H,1,4,6H2,2H3/t7-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 |
| Smiles | CO[C@@H]1COC(=O)C2=CO[C@H]([C@@H]([C@H]12)C=C)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 Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients