[(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(R)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methyl acetate
PubChem CID: 145959659
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| Compound Synonyms | CHEMBL4161147 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(R)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEFOPXCZJHIQTQ-NXIIPSDBSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.947 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.447 |
| Compound Name | [(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(R)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8955444857142876 |
| Inchi | InChI=1S/C25H32O10/c1-13(26)34-11-17-16(24(33-6)14-7-18(29-2)22(27)19(8-14)30-3)12-35-25(17)15-9-20(31-4)23(28)21(10-15)32-5/h7-10,16-17,24-25,27-28H,11-12H2,1-6H3/t16-,17-,24+,25+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H](CO[C@H]1C2=CC(=C(C(=C2)OC)O)OC)[C@H](C3=CC(=C(C(=C3)OC)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients