(3R,4R)-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]methyl]oxolan-2-one
PubChem CID: 162970644
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4R)-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C41H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRBDJUCPORKITN-PPKRKQPKSA-N |
| Fcsp3 | 0.3902439024390244 |
| Logs | -3.843 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.591 |
| Compound Name | (3R,4R)-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9588488615384625 |
| Inchi | InChI=1S/C41H44O11/c1-47-35-13-21(11-28-29(35)17-26(31(28)18-42)23-5-7-33(44)36(15-23)48-2)9-25-20-51-41(46)27(25)10-22-12-30-32(19-43)39(52-40(30)38(14-22)50-4)24-6-8-34(45)37(16-24)49-3/h5-8,11-16,25-27,31-32,39,42-45H,9-10,17-20H2,1-4H3/t25-,26+,27+,31+,32-,39+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients