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Molecule
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
Identifiers
CAS Registry Number
22172-17-4
SMILES
COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1
InChI Key
PUECEVJMPDNNHT-UHFFFAOYSA-N
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
Names and Synonyms
- 1,8-Dihydroxy-3,7-Dimethoxyxanthone Systematic Name
- 9H-Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy- Synonym
- Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy- Synonym
- 1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one Synonym
- Methylswertianin Synonym
- Swertiaperennin Synonym
- 1,3,7,8-Tetrahydroxyxanthone 3,7-dimethyl ether Synonym
- 1,8-Dihydroxy-3,7-dimethoxyxanthone Synonym
- 1,8-Dihydroxy-3,7-dimethoxyxanthen-9-one Synonym
- 1,8-Dihydroxy-2,6-dimethoxyxanthone Synonym
- Svercyaperenin Synonym
- Swertiaperenine Synonym
- 1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.26 g/mol | CAS Common Chemistry |
| 288.255 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 |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 2.3746 | RDKit |
| Molar Refractivity | 76.42360000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 288.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 288.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O6.
