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Glycyrol
CAS: 23013-84-5 | C21H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23013-84-5
Molecular Formula:
C21H18O6
Molecular Mass:
366.37 g/mol
Names and Synonyms:
Glycyrol
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-butenyl)-
3,9-Dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
Glycyrol
Neoglycyrol
Identifiers:
SMILES:
COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12
InChI:
InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3
Key Properties
Melting Point
263.5-265 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.37 g/mol | CAS Common Chemistry |
| 366.3690000000001 g/mol | RDKit | |
| 366.11033829599995 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(O)C(=C(OC)C2C=3OC=4C=C(O)C=CC4C13)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWESBHWAOZORCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263.5-265 °C | CAS Common Chemistry |
| Name | Glycyrol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 93.04 Ų | RDKit |
| LogP | 4.620900000000004 | RDKit |
| Molar Refractivity | 102.77860000000004 | RDKit |
