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Molecule
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
Identifiers
CAS Registry Number
78919-28-5
SMILES
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O
InChI Key
JPDORDSJPIKURD-OCBHBYCGSA-N
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
Names and Synonyms
- 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)Tetrahydro-3,4-Dimethyl-2-Furanyl]-2-Methoxyphenol Systematic Name
- Phenol, 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxy- Synonym
- 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol Synonym
- Chicanin Synonym
- Chicanine Synonym
- (+)-Chicanine Synonym
- (2R,3S,4R,5R)-(+)-Chicanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.39 g/mol | CAS Common Chemistry |
| 342.3910000000001 g/mol | RDKit | |
| 342.391 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 |
| 57.15 Ų | RDKit | |
| LogP | 4.214300000000004 | RDKit |
| 4.2143 | RDKit | |
| Molar Refractivity | 92.11880000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 342.146723804 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 |
|---|
200 ppm
180
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20
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| 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 = 342.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22O5.
