4-[(2S,3R)-5-[(Z)-3,3-dimethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID: 72375240
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| Compound Synonyms | CHEMBL2436613 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-5-[(Z)-3,3-dimethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQQPBZJUUDOOED-LWDWCMEUSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.596 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.575 |
| Compound Name | 4-[(2S,3R)-5-[(Z)-3,3-dimethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.644253496551725 |
| Inchi | InChI=1S/C22H26O7/c1-25-18-11-14(6-7-17(18)24)21-16(12-23)15-9-13(5-8-20(27-3)28-4)10-19(26-2)22(15)29-21/h5-11,16,20-21,23-24H,12H2,1-4H3/b8-5-/t16-,21+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C\C(OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all