4-[[(3R,4R,5S)-5-butoxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 25156705
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| Compound Synonyms | CHEMBL573411 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(3R,4R,5S)-5-butoxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMCHYMLRSCWZQB-GLDPYIMESA-N |
| Fcsp3 | 0.5 |
| Logs | -4.821 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.832 |
| Compound Name | 4-[[(3R,4R,5S)-5-butoxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.069786800000001 |
| Inchi | InChI=1S/C24H32O6/c1-4-5-10-29-24-19(12-17-7-9-21(26)23(14-17)28-3)18(15-30-24)11-16-6-8-20(25)22(13-16)27-2/h6-9,13-14,18-19,24-26H,4-5,10-12,15H2,1-3H3/t18-,19+,24-/m0/s1 |
| Smiles | CCCCO[C@@H]1[C@@H]([C@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all