[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl] formate
PubChem CID: 163018100
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl] formate |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C12H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXJXQFVZRHATEK-ADTYGJGISA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.988 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.914 |
| Compound Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl] formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 356.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1790639999999994 |
| Inchi | InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2/t3-,4+,5+,6-,7-,8-,9-,10-,11+,12+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)OC=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients