(E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal
PubChem CID: 15546810
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXXMAUGACHIBMM-WBWBKCFTSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.048 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.985 |
| Compound Name | (E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2391572615384625 |
| Inchi | InChI=1S/C20H20O6/c1-25-17-9-14-13(8-16(17)23)19-12(15(10-22)20(14)24)6-11(4-3-5-21)7-18(19)26-2/h3-9,15,20,22-24H,10H2,1-2H3/b4-3+/t15-,20-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C3=CC(=C(C=C3[C@@H]([C@H]2CO)O)OC)O)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thladiantha Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients