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Β-Mangostin
CAS: 20931-37-7 | C25H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20931-37-7
Molecular Formula:
C25H28O6
Molecular Mass:
424.49 g/mol
Names and Synonyms:
Β-Mangostin
9H-Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-
Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-
9H-Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-
1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
β-Mangostin
Identifiers:
SMILES:
COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChI:
InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
Key Properties
Melting Point
175.5 °C
CAS Common Chemistry
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 | 424.49 g/mol | CAS Common Chemistry |
| 424.4930000000002 g/mol | RDKit | |
| 424.18858861599995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=C(C(OC)=CC2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRKKJHJIWCRNCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | β-Mangostin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| LogP | 5.392000000000005 | RDKit |
| Molar Refractivity | 122.69360000000006 | RDKit |
