2H-1-Benzopyran-2-one, 6,8-dimethoxy-7-(((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy)-
PubChem CID: 6440748
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| Compound Synonyms | Farnochrol, 84652-32-4, 2H-1-Benzopyran-2-one, 6,8-dimethoxy-7-(((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy)- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dimethoxy-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C26H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYGFGZXXQOQUBI-NKFKFSAASA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -5.877 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.763 |
| Compound Name | 2H-1-Benzopyran-2-one, 6,8-dimethoxy-7-(((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.367838277419356 |
| Inchi | InChI=1S/C26H34O5/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-30-25-22(28-5)17-21-13-14-23(27)31-24(21)26(25)29-6/h9,11,13-15,17H,7-8,10,12,16H2,1-6H3/b19-11+,20-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1OC)OC)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients