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Molecule
Monascin
CAS: 21516-68-7 · C21H26O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21516-68-7
- Molecular Formula
- C21H26O5
- Molecular Mass
- 358.43 g/mol
Identifiers
CAS Registry Number
21516-68-7
SMILES
C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2
InChI Key
XXKNHBAFFJINCK-RVEJDSBJSA-N
InChI
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
Names and Synonyms
- Monascin Synonym
- 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-yl-, (3S,3aR,9aR)- Synonym
- 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3-hexanoyl-3a,4,8,9a-tetrahydro-9a-methyl-6-propenyl- Synonym
- Monascin Synonym
- 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)-, [3S-[3α,3aα,6(E),9aβ]]- Synonym
- 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propenyl-, (3S,3aR,9aR)- Synonym
- (3S,3aR,9aR)-3a,4,8,9a-Tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-yl-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione Synonym
- Monascoflavin Synonym
- Monascoflavine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.43 g/mol | CAS Common Chemistry |
| 358.4340000000002 g/mol | RDKit | |
| 358.434 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C(=O)C3=C(C=C(OC3)C=CC)CC2C1C(=O)CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXKNHBAFFJINCK-RVEJDSBJSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Monascin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 3.4433000000000025 | RDKit |
| 3.4433 | RDKit | |
| Molar Refractivity | 96.12500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 358.17802393200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 358.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O5.
