1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-(4-methoxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one
PubChem CID: 122182534
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| Compound Synonyms | CHEMBL3594223 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-(4-methoxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMZMDRKKQBTDEX-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.049 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.852 |
| Compound Name | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-(4-methoxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.505522400000001 |
| Inchi | InChI=1S/C26H34O6/c1-25(2,31-4)13-5-14-26(3)15-12-19-17(7-11-22(29)24(19)32-26)6-10-21(28)20-9-8-18(27)16-23(20)30/h7-9,11,16,27,29-30H,5-6,10,12-15H2,1-4H3 |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)O)CCC(=O)C3=C(C=C(C=C3)O)O)CCCC(C)(C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients