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Molecule
Glycycoumarin
CAS: 94805-82-0 · C21H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94805-82-0
- Molecular Formula
- C21H20O6
- Molecular Mass
- 368.39 g/mol
Identifiers
CAS Registry Number
94805-82-0
SMILES
COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12
InChI Key
NZYSZZDSYIBYLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
Names and Synonyms
- Glycycoumarin Synonym
- 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)- Synonym
- 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)- Synonym
- 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one Synonym
- Glycycoumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.39 g/mol | CAS Common Chemistry |
| 368.38500000000005 g/mol | RDKit | |
| 368.385 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(O)C(=C(OC)C2C=C1C=3C=CC(O)=CC3O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZYSZZDSYIBYLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243.5-244.5 °C | CAS Common Chemistry |
| Name | Glycycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 4.094100000000004 | RDKit |
| 4.0941 | RDKit | |
| Molar Refractivity | 102.60140000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 368.12598835999995 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
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MW = 368.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O6.
