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Molecule
(±)-Fargesin
CAS: 31008-19-2 · C21H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31008-19-2
- Molecular Formula
- C21H22O6
- Molecular Mass
- 370.40 g/mol
Identifiers
CAS Registry Number
31008-19-2
SMILES
COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1OC
InChI Key
AWOGQCSIVCQXBT-ACUJWENYNA-N
InChI
InChI=1/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/s2
Names and Synonyms
- (±)-Fargesin Synonym
- 1,3-Benzodioxole, 5-[(1R,3aS,4S,6aS)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, rel- Synonym
- 1,3-Benzodioxole, 5-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1α,3aα,4β,6aα)-(±)- Synonym
- 1H,3H-Furo[3,4-c]furan, 1α-(3,4-dimethoxyphenyl)-3aβ,4,6,6aβ-tetrahydro-4β-[(3,4-methylenedioxy)phenyl]- Synonym
- 1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv. Synonym
- rel-5-[(1R,3aS,4S,6aS)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole Synonym
- Fargesin Synonym
- 1,3-Benzodioxole, 5-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1α,3aα,4β,6aα)- Synonym
- (±)-Fargesin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.40 g/mol | CAS Common Chemistry |
| 370.4010000000001 g/mol | RDKit | |
| 370.401 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C5OCOC5=C4)C | CAS Common Chemistry |
| InChI | InChI=1/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=AWOGQCSIVCQXBT-ACUJWENYNA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | (±)-Fargesin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 3.5077000000000025 | RDKit |
| 3.5077 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 96.47700000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 370.14163842399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 370.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O6.
