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Molecule
Mycophenolic Acid
CAS: 24280-93-1 · C17H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24280-93-1
- Molecular Formula
- C17H20O6
- Molecular Mass
- 320.34 g/mol
Identifiers
CAS Registry Number
24280-93-1
SMILES
COc1c(C)c2c(c(O)c1C/C=C(C)CCC(=O)O)C(=O)OC2
InChI Key
HPNSFSBZBAHARI-RUDMXATFSA-N
InChI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
Names and Synonyms
- Mycophenolic Acid Synonym
- 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)- Synonym
- 4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)- Synonym
- 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)- Synonym
- (4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid Synonym
- Mycophenolic acid Synonym
- NSC 129185 Synonym
- Lilly 68618 Synonym
- MPA Synonym
- Melbex Synonym
- (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.34 g/mol | CAS Common Chemistry |
| 320.341 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Mycophenolic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | 2.73322 | RDKit |
| 2.7332 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 82.84610000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 320.12598835999995 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 = 320.34 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
