(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
PubChem CID: 17754956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHCLUBMQECJTCD-HOTGVXAUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.638 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.581 |
| Compound Name | (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5953556615384623 |
| Inchi | InChI=1S/C20H24O6/c1-24-19-8-13(2-4-17(19)23)6-15(10-21)16(11-22)7-14-3-5-18-20(9-14)26-12-25-18/h2-5,8-9,15-16,21-23H,6-7,10-12H2,1H3/t15-,16-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients