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Molecule
Schisandrin C
CAS: 61301-33-5 · C22H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61301-33-5
- Molecular Formula
- C22H24O6
- Molecular Mass
- 384.43 g/mol
Identifiers
CAS Registry Number
61301-33-5
SMILES
COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2
InChI Key
HTBWBWWADZJXID-UHFFFAOYSA-N
InChI
InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3
Names and Synonyms
- Schisandrin C Common Name
- Cycloocta[1,2-f:3,4-f′]bis[1,3]benzodioxole, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, (6R,7S,13aS)- Synonym
- Cycloocta[1,2-f:3,4-f′]bis[1,3]benzodioxole, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, stereoisomer Synonym
- (6R,7S,13aS)-5,6,7,8-Tetrahydro-13,14-dimethoxy-6,7-dimethylcycloocta[1,2-f:3,4-f′]bis[1,3]benzodioxole Synonym
- Wuweizisu C Synonym
- Schizandrin C Synonym
- Schisandrin C Synonym
- (-)-Wuweizisu C Synonym
- (S)-(-)-Schisandrin C Synonym
- (-)-Schisandrin C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.43 g/mol | CAS Common Chemistry |
| 384.42800000000017 g/mol | RDKit | |
| 384.428 g/mol | RDKit | |
| Canonical SMILES | O(C1=C2OCOC2=CC3=C1C4=C(OC)C=5OCOC5C=C4CC(C)C(C)C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTBWBWWADZJXID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | Schisandrin C | 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 | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 4.1990000000000025 | RDKit |
| 4.199 | RDKit | |
| Molar Refractivity | 102.96400000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 384.15728848799995 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 = 384.43 g/mol. Edit any field — others recompute live.
