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Molecule
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
Identifiers
CAS Registry Number
20931-37-7
SMILES
COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChI Key
YRKKJHJIWCRNCW-UHFFFAOYSA-N
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
Names and Synonyms
- Β-Mangostin Synonym
- 9H-Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-buten-1-yl)- Synonym
- Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- 9H-Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- 1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- β-Mangostin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.49 g/mol | CAS Common Chemistry |
| 424.4930000000002 g/mol | RDKit | |
| 424.493 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 |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 5.392000000000005 | RDKit |
| 5.392 | RDKit | |
| Molar Refractivity | 122.69360000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 424.18858861599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 424.49 g/mol. Edit any field — others recompute live.
