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Molecule
Mangostin
CAS: 6147-11-1 · C24H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6147-11-1
- Molecular Formula
- C24H26O6
- Molecular Mass
- 410.47 g/mol
Identifiers
CAS Registry Number
6147-11-1
SMILES
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChI Key
GNRIZKKCNOBBMO-UHFFFAOYSA-N
InChI
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Names and Synonyms
- Mangostin Common Name
- 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)- Synonym
- Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- Mangostin Synonym
- 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone Synonym
- 1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone Synonym
- α-Mangostin Synonym
- α-Mangosten Synonym
- NSC 139154 Synonym
- NSC 27593 Synonym
- NSC 30552 Synonym
- 7-O-Methyl-4-desprenylcostatin Synonym
- 7-O-Methyl-γ-mangostin Synonym
- 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.47 g/mol | CAS Common Chemistry |
| 410.46600000000024 g/mol | RDKit | |
| 410.466 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mangostin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | α-Mangostin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13 Ų | RDKit |
| 96.22 Ų | chempirical lib | |
| LogP | 5.089000000000003 | RDKit |
| 5.089 | RDKit | |
| Molar Refractivity | 117.80640000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 410.17293855199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 410.47 g/mol. Edit any field — others recompute live.
