2,3-Bis[(4-hydroxy-3,5-dimethoxyphenyl)-methyl]-1,4-butanediol
PubChem CID: 14521033
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| Compound Synonyms | SCHEMBL14060914, 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)-methyl]-1,4-butanediol |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butane-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTRARZPRFYUCGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 2,3-Bis[(4-hydroxy-3,5-dimethoxyphenyl)-methyl]-1,4-butanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5791388000000004 |
| Inchi | InChI=1S/C22H30O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h7-10,15-16,23-26H,5-6,11-12H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients