[(E)-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate
PubChem CID: 162884451
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C25H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMQVUDHHTLVTKU-JDPJDOASSA-N |
| Fcsp3 | 0.48 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [(E)-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.935718600000002 |
| Inchi | InChI=1S/C25H30O12/c1-14(26)31-12-6-7-19-8-10-20(11-9-19)36-25-24(35-18(5)30)23(34-17(4)29)22(33-16(3)28)21(37-25)13-32-15(2)27/h6-11,21-25H,12-13H2,1-5H3/b7-6+/t21-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC(=O)OC/C=C/C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients