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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
Names and Synonyms:
Monascin
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)-
2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3-hexanoyl-3a,4,8,9a-tetrahydro-9a-methyl-6-propenyl-
Monascin
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]]-
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)-
(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
Monascoflavin
Monascoflavine
Identifiers:
SMILES:
C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2
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
Key Properties
Melting Point
145 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.43 g/mol | CAS Common Chemistry |
| 358.4340000000002 g/mol | RDKit | |
| 358.17802393200003 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 |
| Molar Refractivity | 96.12500000000004 | RDKit |
