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Molecule
(-)-Eudesmin
CAS: 526-06-7 · C22H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-06-7
- Molecular Formula
- C22H26O6
- Molecular Mass
- 386.44 g/mol
Identifiers
CAS Registry Number
526-06-7
SMILES
COc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc1OC
InChI Key
PEUUVVGQIVMSAW-DJDZNOHASA-N
InChI
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1
Names and Synonyms
- (-)-Eudesmin Synonym
- 1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1R,3aS,4R,6aS)- Synonym
- 1H,3H-Furo[3,4-c]furan, 1α,4α-bis(3,4-dimethoxyphenyl)-3aα,4,6,6aα-tetrahydro-, (-)- Synonym
- 1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, [1R-(1α,3aα,4α,6aα)]- Synonym
- Eudesamin Synonym
- (1R,3aS,4R,6aS)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan Synonym
- Eudesmin Synonym
- (-)-Eudesmin Synonym
- NSC 35476 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.44 g/mol | CAS Common Chemistry |
| 386.4440000000002 g/mol | RDKit | |
| 386.444 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEUUVVGQIVMSAW-DJDZNOHASA-N | CAS Common Chemistry |
| Melting Point | 107 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | (-)-Eudesmin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 3.7962000000000033 | RDKit |
| 3.7962 | RDKit | |
| 3.97 | chempirical lib | |
| Molar Refractivity | 103.45800000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 386.17293855199995 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 = 386.44 g/mol. Edit any field — others recompute live.
