[(2R)-2-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162851043
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | True |
| Molecular Formula | C23H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLVFLAONFKWEJN-ROFDTJRBSA-N |
| Fcsp3 | 0.1739130434782608 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(2R)-2-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.443604000000001 |
| Inchi | InChI=1S/C23H22O9/c1-15(24)32-19(13-30-22(28)10-5-16-2-7-18(25)8-3-16)14-31-23(29)11-6-17-4-9-20(26)21(27)12-17/h2-12,19,25-27H,13-14H2,1H3/b10-5+,11-6+/t19-/m1/s1 |
| Smiles | CC(=O)O[C@H](COC(=O)/C=C/C1=CC=C(C=C1)O)COC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients