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Molecule
Aesculin
CAS: 531-75-9 · C15H16O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 531-75-9
- Molecular Formula
- C15H16O9
- Molecular Mass
- 340.28 g/mol
Identifiers
CAS Registry Number
531-75-9
SMILES
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChI Key
XHCADAYNFIFUHF-TVKJYDDYSA-N
InChI
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Names and Synonyms
- Aesculin Synonym
- 2H-1-Benzopyran-2-one, 6-(β-D-glucopyranosyloxy)-7-hydroxy- Synonym
- Esculin Synonym
- 6-(β-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one Synonym
- Crataegin Synonym
- 6,7-Dihydroxycoumarin 6-glucoside Synonym
- Enallachrome Synonym
- Escosyl Synonym
- Esculetin 6-β-D-glucoside Synonym
- Esculoside Synonym
- Polychrome Synonym
- Vitamin C2 Synonym
- Aesculin Synonym
- Esculine Synonym
- Polychrom Synonym
- (-)-Esculin Synonym
- Esculetin 6-O-glucoside Synonym
- 6-(β-D-Glucopyranosyloxy)-7-hydroxycoumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.28 g/mol | CAS Common Chemistry |
| 340.2840000000001 g/mol | RDKit | |
| 340.284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aesculin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XHCADAYNFIFUHF-TVKJYDDYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | Esculin | CAS Common Chemistry |
| Aesculin | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.82 Ų | RDKit |
| 145.91 Ų | chempirical lib | |
| LogP | -1.322700000000001 | RDKit |
| -1.3227 | RDKit | |
| Molar Refractivity | 78.54400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 340.07943209199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
External Resources
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MW = 340.28 g/mol. Edit any field — others recompute live.
