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Molecule
Cromolyn
CAS: 16110-51-3 · C23H16O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16110-51-3
- Molecular Formula
- C23H16O11
- Molecular Mass
- 468.37 g/mol
Identifiers
CAS Registry Number
16110-51-3
SMILES
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChI Key
IMZMKUWMOSJXDT-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
Names and Synonyms
- Cromolyn Synonym
- 4H-1-Benzopyran-2-carboxylic acid, 5,5′-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo- Synonym
- 4H-1-Benzopyran-2-carboxylic acid, 5,5′-[(2-hydroxytrimethylene)dioxy]bis[4-oxo- Synonym
- 5,5′-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid] Synonym
- Cromoglicic acid Synonym
- 5,5′-(2-Hydroxytrimethylenedioxy)bis[4-oxo-4H-1-benzopyran-2-carboxylic acid] Synonym
- Cromoglycic acid Synonym
- Cromolyn Synonym
- 5,5′-(2-Hydroxy-1,3-propanediyldioxy)bis(4-oxo-4H-1-benzopyran-2-carboxylic acid) Synonym
- 5,5′-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid) Synonym
- 1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane Synonym
- 1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol Synonym
- 1,3-Bis(2-carboxychromon-5-yloxy)propan-2-ol Synonym
- Duracroman Synonym
- 1,3-Bis(2-carboxychromone-7-yloxy)-2-hydroxypropane Synonym
- TS 277 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.37 g/mol | CAS Common Chemistry |
| 468.37000000000023 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC2=CC=CC(OCC(O)COC=3C=CC=C4OC(=CC(=O)C43)C(=O)O)=C2C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-242 °C (decomp) | CAS Common Chemistry |
| Name | Cromolyn | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 173.70999999999998 Ų | RDKit |
| 173.71 Ų | RDKit | |
| 165.89 Ų | chempirical lib | |
| LogP | 2.1145 | RDKit |
| Molar Refractivity | 115.88340000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 468.0692613319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 468.37 g/mol. Edit any field — others recompute live.
