(E)-3-[(2S,3S)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
PubChem CID: 127024926
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| Compound Synonyms | CHEMBL3758343 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-3-[(2S,3S)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C27H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXDMFMXEDYVXAF-AVXGKFTMSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.565 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.486 |
| Compound Name | (E)-3-[(2S,3S)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.347876000000002 |
| Inchi | InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)33-25(14-30)27(35-20)17-5-8-21-23(12-17)34-24(13-29)26(36-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+/t24-,25-,26-,27-/m0/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/C=O)O[C@H]([C@@H](O2)C3=CC4=C(C=C3)O[C@H]([C@@H](O4)CO)C5=CC(=C(C=C5)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients