((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((2-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)propan-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
PubChem CID: 102060651
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| Compound Synonyms | FS-8301, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((2-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)propan-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIKVOZSRVVMWGS-QSRVXMLKSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.077 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.329 |
| Compound Name | ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((2-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)propan-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.372763561904765 |
| Inchi | InChI=1S/C30H32O12/c1-30(2,23-12-17-11-16-6-9-25(33)40-19(16)13-20(17)39-23)42-29-28(36)27(35)26(34)22(41-29)14-38-24(32)8-5-15-4-7-18(31)21(10-15)37-3/h4-11,13,22-23,26-29,31,34-36H,12,14H2,1-3H3/b8-5+/t22-,23?,26-,27+,28-,29+/m1/s1 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients