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Molecule
Juglanin
CAS: 5041-67-8 · C20H18O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5041-67-8
- Molecular Formula
- C20H18O10
- Molecular Mass
- 418.35 g/mol
Identifiers
CAS Registry Number
5041-67-8
SMILES
O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI Key
POQICXMTUPVZMX-UXYNSRGZSA-N
InChI
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1
Names and Synonyms
- Juglanin Synonym
- Kaempferol 3-O-arabinoside Synonym
- 4H-1-Benzopyran-4-one, 3-(α-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-α-L-arabinofuranoside Synonym
- Juglanin Synonym
- Arabinofuranoside, kaempferol-3, α-L- Synonym
- Arabinofuranoside, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, α-L- Synonym
- 3-(α-L-Arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 5,7,4′-Trihydroxyflavone 3-α-L-arabinofuranoside Synonym
- Euglanin Synonym
- Juglanin (Juglans) Synonym
- Kaempferol 3-arabinoside Synonym
- Kaempferol 3-O-α-L-arabinofuranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.35 g/mol | CAS Common Chemistry |
| 418.35400000000016 g/mol | RDKit | |
| 418.354 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Juglanin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POQICXMTUPVZMX-UXYNSRGZSA-N | CAS Common Chemistry |
| Melting Point | 224-225 °C | CAS Common Chemistry |
| Name | Juglanin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.05 Ų | RDKit |
| 166.14 Ų | chempirical lib | |
| LogP | 0.39459999999999945 | RDKit |
| 0.3946 | RDKit | |
| Molar Refractivity | 101.3028 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 418.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 418.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O10.
