2,4-dihydroxy-3-methyl-6-[(2R,4R)-4-methyl-3-oxohexan-2-yl]benzaldehyde
PubChem CID: 162883538
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,4-dihydroxy-3-methyl-6-[(2R,4R)-4-methyl-3-oxohexan-2-yl]benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNGIBNMUXNYIFZ-RKDXNWHRSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.09 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.937 |
| Compound Name | 2,4-dihydroxy-3-methyl-6-[(2R,4R)-4-methyl-3-oxohexan-2-yl]benzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3858744105263154 |
| Inchi | InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)[C@H](C)C1=CC(=C(C(=C1C=O)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients