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Molecule
Swertianolin
CAS: 23445-00-3 · C20H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23445-00-3
- Molecular Formula
- C20H20O11
- Molecular Mass
- 436.37 g/mol
Identifiers
CAS Registry Number
23445-00-3
SMILES
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1
InChI Key
XMVBNLMKPMPWAX-DIKOWXHZSA-N
InChI
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
Names and Synonyms
- Swertianolin Common Name
- 9H-Xanthen-9-one, 8-(β-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy- Synonym
- Swertianolin Synonym
- 8-(β-D-Glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-9H-xanthen-9-one Synonym
- Bellidifolin 8-O-β-D-glucopyranoside Synonym
- Bellidifolin-8-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.37 g/mol | CAS Common Chemistry |
| 436.3690000000001 g/mol | RDKit | |
| 436.369 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C(OC)C=C2OC=3C(O)=CC=C(OC4OC(CO)C(O)C(O)C4O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMVBNLMKPMPWAX-DIKOWXHZSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | Swertianolin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 179.28000000000003 Ų | RDKit |
| 179.28 Ų | RDKit | |
| 175.37 Ų | chempirical lib | |
| LogP | -0.4553000000000009 | RDKit |
| -0.4553 | RDKit | |
| Molar Refractivity | 104.26680000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 436.1005614599999 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 = 436.37 g/mol. Edit any field — others recompute live.
