[4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate
PubChem CID: 163190160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C24H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTMKGJVGPMKCNS-UMAATMKPSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.578 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.481 |
| Compound Name | [4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.153580000000001 |
| Inchi | InChI=1S/C24H18O8/c1-12-17(31-12)10-11-18(27)32-24-20(14-4-8-16(26)9-5-14)22(29)21(28)19(23(24)30)13-2-6-15(25)7-3-13/h2-12,17,25-26,28H,1H3/b11-10-/t12-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H](O1)/C=C\C(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients