1-[3-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one
PubChem CID: 162992807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPVNUKVWLFSKGL-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.26 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.873 |
| Compound Name | 1-[3-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.147486470588236 |
| Inchi | InChI=1S/C26H34O8/c1-11(2)9-17(27)18-23(31)15(21(29)13(5)25(18)33-7)10-16-22(30)14(6)26(34-8)19(24(16)32)20(28)12(3)4/h11-12,29-32H,9-10H2,1-8H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients