[(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101394766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRZUKDMWTZQWQG-JCRWQEGMSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.228 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.877 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.501519400000001 |
| Inchi | InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5-/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1 |
| Smiles | C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients