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Molecule
Deguelin
CAS: 522-17-8 · C23H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 522-17-8
- Molecular Formula
- C23H22O6
- Molecular Mass
- 394.42 g/mol
Identifiers
CAS Registry Number
522-17-8
SMILES
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChI Key
ORDAZKGHSNRHTD-UXHICEINSA-N
InChI
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
Names and Synonyms
- Deguelin Common Name
- 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)- Synonym
- Deguelin Synonym
- 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl- Synonym
- 3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)- Synonym
- (7aS,13aS)-13,13a-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one Synonym
- (-)-cis-Deguelin Synonym
- (-)-Deguelin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.42 g/mol | CAS Common Chemistry |
| 394.4230000000002 g/mol | RDKit | |
| 394.423 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deguelin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORDAZKGHSNRHTD-UXHICEINSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | Deguelin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.22000000000001 Ų | RDKit |
| 63.22 Ų | RDKit | |
| LogP | 4.007900000000003 | RDKit |
| 4.0079 | RDKit | |
| Molar Refractivity | 106.71150000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 394.14163842399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 394.42 g/mol. Edit any field — others recompute live.
