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Γ-Mangostin
CAS: 31271-07-5 | C23H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31271-07-5
Molecular Formula:
C23H24O6
Molecular Mass:
396.44 g/mol
Names and Synonyms:
Γ-Mangostin
9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-buten-1-yl)-
9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-
Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-
Mangostin, demethyl-
1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
γ-Mangostin
Normangostin
1,3,6,7-Tetrahydroxy-2,8-bis(3,3-dimethylallyl)xanthone
7-O-Demethyl-α-mangostin
1,3,6,7-Tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Identifiers:
SMILES:
CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChI:
InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
Key Properties
Melting Point
206-208 °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 | 396.44 g/mol | CAS Common Chemistry |
| 396.4390000000002 g/mol | RDKit | |
| 396.15728848799995 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEZXFTKZUMARDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | γ-Mangostin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| LogP | 4.786000000000005 | RDKit |
| Molar Refractivity | 112.91920000000005 | RDKit |
