(6R)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 162847613
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKWHHTUCNRIAEB-HHHXNRCGSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.548 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.334 |
| Compound Name | (6R)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.759934542857144 |
| Inchi | InChI=1S/C27H36O8/c1-12(2)9-17(28)19-23(32)16(21(30)14(5)24(19)35-8)11-27(7)25(33)15(6)22(31)20(26(27)34)18(29)10-13(3)4/h12-13,30-33H,9-11H2,1-8H3/t27-/m1/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)C[C@@]2(C(=C(C(=C(C2=O)C(=O)CC(C)C)O)C)O)C)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