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4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)Tetrahydro-3,4-Dimethyl-2-Furanyl]-2-Methoxyphenol
CAS: 78919-28-5 | C20H22O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78919-28-5
Molecular Formula:
C20H22O5
Molecular Mass:
342.39 g/mol
Names and Synonyms:
4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)Tetrahydro-3,4-Dimethyl-2-Furanyl]-2-Methoxyphenol
Phenol, 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxy-
4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol
Chicanin
Chicanine
(+)-Chicanine
(2R,3S,4R,5R)-(+)-Chicanine
Identifiers:
SMILES:
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O
InChI:
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.39 g/mol | CAS Common Chemistry |
| 342.3910000000001 g/mol | RDKit | |
| 342.146723804 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC)C2OC(C3=CC=C4OCOC4=C3)C(C)C2C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPDORDSJPIKURD-OCBHBYCGSA-N | CAS Common Chemistry |
| Name | 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| LogP | 4.214300000000004 | RDKit |
| Molar Refractivity | 92.11880000000006 | RDKit |
