5-[(2S,3R)-3-(hydroxymethyl)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID: 46915446
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2S,3R)-3-(hydroxymethyl)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJTCFMOIDDENBS-HYIIBOEBSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.41 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.515 |
| Compound Name | 5-[(2S,3R)-3-(hydroxymethyl)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1517484571428582 |
| Inchi | InChI=1S/C20H22O8/c1-25-14-9-12(8-13(23)18(14)24)19-17(10-22)28-20-15(26-2)6-11(4-3-5-21)7-16(20)27-19/h3-4,6-9,17,19,21-24H,5,10H2,1-2H3/b4-3+/t17-,19+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)O)CO)/C=C/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients