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Molecule
Quassin
CAS: 76-78-8 · C22H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-78-8
- Molecular Formula
- C22H28O6
- Molecular Mass
- 388.46 g/mol
Identifiers
CAS Registry Number
76-78-8
SMILES
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChI Key
IOSXSVZRTUWBHC-LBTVDEKVSA-N
InChI
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
Names and Synonyms
- Quassin Common Name
- Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy- Synonym
- Phenanthro[10,1-bc]pyran-1,5,11(4H)-trione, 3aβ,6aβ,7,7aα,8,11a,11bα,11c-octahydro-2,10-dimethoxy-3,8α,11aβ,11cβ-tetramethyl- Synonym
- Quassin Synonym
- Phenanthro[10,1-bc]pyran, picrasa-2,12-diene-1,11,16-trione deriv. Synonym
- 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione Synonym
- Nigakilactone D Synonym
- Quassine Synonym
- (+)-Quassin Synonym
- NSC 36342 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.46 g/mol | CAS Common Chemistry |
| 388.46000000000015 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quassin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IOSXSVZRTUWBHC-LBTVDEKVSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | (+)-Quassin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.819000000000001 | RDKit |
| 2.819 | RDKit | |
| Molar Refractivity | 99.77700000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 388.18858861599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 388.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O6.
