(E)-3-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-4-formylhex-4-enoic acid
PubChem CID: 102394711
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E)-3-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-4-formylhex-4-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C23H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBPQOQHFVOITGU-NWXPWAHVSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.536 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.396 |
| Compound Name | (E)-3-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-4-formylhex-4-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.364240054545456 |
| Inchi | InChI=1S/C23H30O10/c1-2-14(11-24)15(9-18(26)27)10-19-31-12-17-22(33-19)20(28)21(29)23(32-17)30-8-7-13-3-5-16(25)6-4-13/h2-6,11,15,17,19-23,25,28-29H,7-10,12H2,1H3,(H,26,27)/b14-2-/t15?,17-,19-,20-,21-,22-,23-/m1/s1 |
| Smiles | C/C=C(/C=O)\C(C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients