5-Methoxygalbelgin
PubChem CID: 57390105
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| Compound Synonyms | 5-Methoxygalbelgin, CHEBI:69670, (2S,3S,4S,5S)-2-(3,4-Dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran, Furan, 2-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-, (2S,3S,4S,5S)-, Furan, 2-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-, CHEMBL1928006, Q27138011, (2S,3S,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane, Furan, 2-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-, (2S-(2alpha,3beta,4alpha,5beta))- |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUFHSLKNBJRCDG-WJWAULOUSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.692 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.771 |
| Compound Name | 5-Methoxygalbelgin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.920126296551724 |
| Inchi | InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14-,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all