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Molecule
Isomangiferin
CAS: 24699-16-9 · C19H18O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24699-16-9
- Molecular Formula
- C19H18O11
- Molecular Mass
- 422.34 g/mol
Identifiers
CAS Registry Number
24699-16-9
SMILES
O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChI Key
CDYBOKJASDEORM-HBVDJMOISA-N
InChI
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
Names and Synonyms
- Isomangiferin Synonym
- 9H-Xanthen-9-one, 4-β-D-glucopyranosyl-1,3,6,7-tetrahydroxy- Synonym
- Isomangiferin Synonym
- 4-β-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one Synonym
- 4-C-Glucosyl-1,3,6,7-tetrahydroxyxanthone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.34 g/mol | CAS Common Chemistry |
| 422.34200000000004 g/mol | RDKit | |
| 422.342 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(O)=C(O)C=C2OC=3C1=C(O)C=C(O)C3C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CDYBOKJASDEORM-HBVDJMOISA-N | CAS Common Chemistry |
| Name | Isomangiferin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 201.27999999999997 Ų | RDKit |
| 201.28 Ų | RDKit | |
| 197.37 Ų | chempirical lib | |
| LogP | -0.7165000000000004 | RDKit |
| -0.7165 | RDKit | |
| Molar Refractivity | 99.36939999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 422.0849113959999 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 422.34 g/mol. Edit any field — others recompute live.
