[(2S)-2-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163014553
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSRYGMNKGHCFDE-BXJREVRCSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -3.747 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.537 |
| Compound Name | [(2S)-2-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.21676230909091 |
| Inchi | InChI=1S/C24H24O9/c1-16(25)33-20(14-31-23(28)11-6-17-3-8-19(26)9-4-17)15-32-24(29)12-7-18-5-10-21(27)22(13-18)30-2/h3-13,20,26-27H,14-15H2,1-2H3/b11-6+,12-7+/t20-/m0/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)OC |
| Nring | 2.0 |
| 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