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Molecule
Fraxin
CAS: 524-30-1 · C16H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 524-30-1
- Molecular Formula
- C16H18O10
- Molecular Mass
- 370.31 g/mol
Identifiers
CAS Registry Number
524-30-1
SMILES
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChI Key
CRSFLLTWRCYNNX-QBNNUVSCSA-N
InChI
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
Names and Synonyms
- Fraxin Common Name
- 2H-1-Benzopyran-2-one, 8-(β-D-glucopyranosyloxy)-7-hydroxy-6-methoxy- Synonym
- Fraxin Synonym
- 8-(β-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one Synonym
- Fraxetol 8-glucoside Synonym
- Fraxetin 8-β-D-glucopyranoside Synonym
- Fraxoside Synonym
- 7,8-Dihydroxy-6-methoxycoumarin 8-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.31 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fraxin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CRSFLLTWRCYNNX-QBNNUVSCSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | Fraxin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.05 Ų | RDKit |
| 155.14 Ų | chempirical lib | |
| LogP | -1.3141000000000005 | RDKit |
| -1.3141 | RDKit | |
| Molar Refractivity | 85.09600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 370.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
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MW = 370.31 g/mol. Edit any field — others recompute live.
