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(-)-Licarin-B
CAS: 51020-87-2 | C20H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51020-87-2
Molecular Formula:
C20H20O4
Molecular Mass:
324.38 g/mol
Names and Synonyms:
(-)-Licarin-B
1,3-Benzodioxole, 5-[(2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-
1,3-Benzodioxole, 5-[(2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl]-
5-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-1,3-benzodioxole
Licarin B
(-)-Licarin-B
NSC 370990
Identifiers:
SMILES:
C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2
InChI:
InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/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 | 324.38 g/mol | CAS Common Chemistry |
| 324.3760000000001 g/mol | RDKit | |
| 324.13615911999995 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(C=CC)C=C2C1OC(C3=CC=C4OCOC4=C3)C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMMQXURQRMNSBM-YZAYTREXSA-N | CAS Common Chemistry |
| Name | (-)-Licarin-B | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 4.694200000000004 | RDKit |
| Molar Refractivity | 92.05100000000006 | RDKit |
