1-[3-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one
PubChem CID: 14598236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYAJSQZCMQSFHI-UHFFFAOYSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.186 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.459 |
| Compound Name | 1-[3-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.299591685714287 |
| Inchi | InChI=1S/C27H36O8/c1-12(2)9-18(28)20-24(32)16(22(30)14(5)26(20)34-7)11-17-23(31)15(6)27(35-8)21(25(17)33)19(29)10-13(3)4/h12-13,30-33H,9-11H2,1-8H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CC(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