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1,8-Dihydroxy-3,7-Dimethoxyxanthone
CAS: 22172-17-4 | C15H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22172-17-4
Molecular Formula:
C15H12O6
Molecular Mass:
288.26 g/mol
Names and Synonyms:
1,8-Dihydroxy-3,7-Dimethoxyxanthone
9H-Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-
Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-
1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one
Methylswertianin
Swertiaperennin
1,3,7,8-Tetrahydroxyxanthone 3,7-dimethyl ether
1,8-Dihydroxy-3,7-dimethoxyxanthone
1,8-Dihydroxy-3,7-dimethoxyxanthen-9-one
1,8-Dihydroxy-2,6-dimethoxyxanthone
Svercyaperenin
Swertiaperenine
1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one
Identifiers:
SMILES:
COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1
InChI:
InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
Key Properties
Melting Point
194-195 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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 |
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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 | 288.26 g/mol | CAS Common Chemistry |
| 288.255 g/mol | RDKit | |
| 288.063388104 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C(OC)C=C2OC3=CC=C(OC)C(O)=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUECEVJMPDNNHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C | CAS Common Chemistry |
| Name | 1,8-Dihydroxy-3,7-dimethoxyxanthone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| LogP | 2.3746 | RDKit |
| Molar Refractivity | 76.42360000000001 | RDKit |
