7-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]chromen-2-one
PubChem CID: 15008366
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| Compound Synonyms | CHEMBL2346910, 144424-82-8, DTXSID601128774, BDBM50490817, AKOS040735812, 7-[[(2E,6R)-6-Hydroxy-7-methoxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | 7-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HODOWBFKRLQCBH-GPZRYRNASA-N |
| Fcsp3 | 0.45 |
| Logs | -4.036 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.959 |
| Compound Name | 7-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8835226 |
| Inchi | InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+/t18-/m1/s1 |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all