5-Methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen
PubChem CID: 70697917
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| Compound Synonyms | CHEBI:66697, 5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen, 9-{[(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one, 9-(((2R)-3-butoxy-2-hydroxy-3-methylbutyl)oxy)-4-methoxy-7H-furo(3,2-g)chromen-7-one, 9-((2R)-3-butoxy-2-hydroxy-3-methylbutoxy)-4-methoxyfuro(3,2-g)chromen-7-one, 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one, Q27135318 |
|---|---|
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYFWQORTIZQRLZ-OAHLLOKOSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.166 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.961 |
| Compound Name | 5-Methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.062349828571429 |
| Inchi | InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1 |
| Smiles | CCCCOC(C)(C)[C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients