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Molecule
Glabridin
CAS: 59870-68-7 · C20H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59870-68-7
- Molecular Formula
- C20H20O4
- Molecular Mass
- 324.38 g/mol
Identifiers
CAS Registry Number
59870-68-7
SMILES
CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
InChI Key
LBQIJVLKGVZRIW-ZDUSSCGKSA-N
InChI
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
Names and Synonyms
- Glabridin Synonym
- 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl]- Synonym
- 1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl)-, (R)- Synonym
- 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 1,3-benzenediol deriv. Synonym
- 4-[(3R)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl]-1,3-benzenediol Synonym
- Glabridin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.37600000000003 g/mol | RDKit | |
| 324.376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glabridin | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C(O)=C1)C2COC3=C4C=CC(OC4=CC=C3C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBQIJVLKGVZRIW-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Glabridin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 4.000700000000002 | RDKit |
| 4.0007 | RDKit | |
| Molar Refractivity | 91.89460000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 324.13615911999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 324.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O4.
