2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-methoxybenzaldehyde
PubChem CID: 163037048
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQXQDGIVXNVZJB-SNVBAGLBSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.208 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.86 |
| Compound Name | 2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-methoxybenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6248158666666663 |
| Inchi | InChI=1S/C13H16O5/c1-7(2)10(15)4-8-11(16)5-12(18-3)9(6-14)13(8)17/h5-6,10,15-17H,1,4H2,2-3H3/t10-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC1=C(C(=C(C=C1O)OC)C=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients