Back to Search
Molecule
Trifolirhizin
CAS: 6807-83-6 · C22H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6807-83-6
- Molecular Formula
- C22H22O10
- Molecular Mass
- 446.41 g/mol
Identifiers
CAS Registry Number
6807-83-6
SMILES
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
VGSYCWGXBYZLLE-QEEQPWONSA-N
InChI
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
Names and Synonyms
- Trifolirhizin Common Name
- β-D-Glucopyranoside, (6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl Synonym
- Trifolirhizin Synonym
- β-D-Glucopyranoside, 6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl, (6aR-cis)- Synonym
- 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran, β-D-glucopyranoside deriv. Synonym
- (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl β-D-glucopyranoside Synonym
- Sophojaponicin B1 Synonym
- (-)-Maackiain-3-O-glucoside Synonym
- (6aR,11aR)-Trifolirhizin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.41 g/mol | CAS Common Chemistry |
| 446.40800000000013 g/mol | RDKit | |
| 446.408 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2=CC=C3C(OCC4C5=CC=6OCOC6C=C5OC34)=C2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGSYCWGXBYZLLE-QEEQPWONSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | Trifolirhizin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.3 Ų | RDKit |
| LogP | 0.20369999999999966 | RDKit |
| 0.2037 | RDKit | |
| Molar Refractivity | 105.00720000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 446.12129690399985 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
Convert
Quick conversion
MW = 446.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O10.
