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Molecule
Skimmin
CAS: 93-39-0 · C15H16O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-39-0
- Molecular Formula
- C15H16O8
- Molecular Mass
- 324.29 g/mol
Identifiers
CAS Registry Number
93-39-0
SMILES
O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
InChI Key
VPAOSFFTKWUGAD-TVKJYDDYSA-N
InChI
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
Names and Synonyms
- Skimmin Synonym
- 2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)- Synonym
- Skimmin Synonym
- 7-(β-D-Glucopyranosyloxy)-2H-1-benzopyran-2-one Synonym
- 7-Hydroxycoumarin 7-glucoside Synonym
- Skimmine Synonym
- Umbelliferone glucoside Synonym
- Umbelliferone β-D-glucopyranoside Synonym
- Umbelliferone 7-O-β-D-glucopyranoside Synonym
- Umbelliferone 7-β-D-glucoside Synonym
- Skimin Synonym
- 7-(β-D-Glucosyloxy)coumarin Synonym
- NSC 267696 Synonym
- Umbelliferone 7-O-β-D-glucoside Synonym
- Coumarin 7-O-β-D-glucoside Synonym
- 7-O-β-D-Glucopyranosyl-umbelliferone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.29 g/mol | CAS Common Chemistry |
| 324.2850000000001 g/mol | RDKit | |
| 324.285 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Skimmin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VPAOSFFTKWUGAD-TVKJYDDYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Skimmin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.59000000000003 Ų | RDKit |
| 129.59 Ų | RDKit | |
| 125.68 Ų | chempirical lib | |
| LogP | -1.0283000000000009 | RDKit |
| -1.0283 | RDKit | |
| Molar Refractivity | 76.87920000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 324.08451747199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 324.29 g/mol. Edit any field — others recompute live.
