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Molecule
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
Identifiers
CAS Registry Number
31271-07-5
SMILES
CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChI Key
VEZXFTKZUMARDU-UHFFFAOYSA-N
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
Names and Synonyms
- Γ-Mangostin Synonym
- 9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-buten-1-yl)- Synonym
- 9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)- Synonym
- Mangostin, demethyl- Synonym
- 1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- γ-Mangostin Synonym
- Normangostin Synonym
- 1,3,6,7-Tetrahydroxy-2,8-bis(3,3-dimethylallyl)xanthone Synonym
- 7-O-Demethyl-α-mangostin Synonym
- 1,3,6,7-Tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.44 g/mol | CAS Common Chemistry |
| 396.4390000000002 g/mol | RDKit | |
| 396.439 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 |
| 111.13 Ų | RDKit | |
| 107.22 Ų | chempirical lib | |
| LogP | 4.786000000000005 | RDKit |
| 4.786 | RDKit | |
| Molar Refractivity | 112.91920000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 396.15728848799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 396.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H24O6.
