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Molecule
4,10-Dihydro-3,7,8-Trihydroxy-3-Methyl-10-Oxo-1H,3H-Pyrano[4,3-B][1]Benzopyran-9-Carboxylic Acid
CAS: 479-66-3 · C14H12O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479-66-3
- Molecular Formula
- C14H12O8
- Molecular Mass
- 308.24 g/mol
Identifiers
CAS Registry Number
479-66-3
SMILES
CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1
InChI Key
FCYKAQOGGFGCMD-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)
Names and Synonyms
- 4,10-Dihydro-3,7,8-Trihydroxy-3-Methyl-10-Oxo-1H,3H-Pyrano[4,3-B][1]Benzopyran-9-Carboxylic Acid Synonym
- 1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo- Synonym
- 1H,10H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 3,4-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo- Synonym
- 4,10-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H-pyrano[4,3-b][1]benzopyran-9-carboxylic acid Synonym
- 3,7,8-Trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.24 g/mol | CAS Common Chemistry |
| 308.2420000000001 g/mol | RDKit | |
| 308.242 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(O)=C(O)C=C2OC3=C(C(=O)C21)COC(O)(C)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FCYKAQOGGFGCMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C (decomp) | CAS Common Chemistry |
| Name | 4,10-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H-pyrano[4,3-b][1]benzopyran-9-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.43 Ų | RDKit |
| 133.52 Ų | chempirical lib | |
| LogP | 0.6836 | RDKit |
| 0.62 | chempirical lib | |
| Molar Refractivity | 71.88970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 308.05321734399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 308.24 g/mol. Edit any field — others recompute live.
