(3R)-3,4-Dihydro-7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-5-methoxy-2H-1-benzopyran-8-carboxaldehyde
PubChem CID: 163040882
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| Compound Synonyms | DTXSID901103852, (3R)-3,4-Dihydro-7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-5-methoxy-2H-1-benzopyran-8-carboxaldehyde, 156250-70-3 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZQAGRHRFKIERV-AWEZNQCLSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.697 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.387 |
| Compound Name | (3R)-3,4-Dihydro-7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-5-methoxy-2H-1-benzopyran-8-carboxaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.276127896551724 |
| Inchi | InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3/t14-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC2)C=O)O)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients