7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one
PubChem CID: 71717738
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| Compound Synonyms | CHEMBL2346912, DTXSID901129802, BDBM50490812, 7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one, 169869-82-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | 7-[(E,6R)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H23ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJKOFXGMGDOURN-JIIJFUIFSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.609 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.698 |
| Compound Name | 7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.128 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.455453733333333 |
| Inchi | InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)Cl)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