[2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxybenzoate
PubChem CID: 162884993
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSOJADDRNFFUCP-CXBVJKJKSA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -4.598 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.592 |
| Compound Name | [2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.935269000000001 |
| Inchi | InChI=1S/C27H26O10/c28-14-21-22(30)23(31)24(37-25(32)16-8-2-1-3-9-16)27(36-21)35-20-13-7-4-10-17(20)15-34-26(33)18-11-5-6-12-19(18)29/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC=CC=C3COC(=O)C4=CC=CC=C4O)CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients