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Molecule
Secoisolariciresinol
CAS: 29388-59-8 · C20H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29388-59-8
- Molecular Formula
- C20H26O6
- Molecular Mass
- 362.42 g/mol
Identifiers
CAS Registry Number
29388-59-8
SMILES
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChI Key
PUETUDUXMCLALY-HOTGVXAUSA-N
InChI
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
Names and Synonyms
- Secoisolariciresinol Synonym
- 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)- Synonym
- 1,4-Butanediol, 2,3-divanillyl-, (-)- Synonym
- 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, [R-(R*,R*)]- Synonym
- Secoisolariciresinol Synonym
- (2R,3R)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol Synonym
- (-)-Secoisolariciresinol Synonym
- Secoisolariciresinol, (-)- Synonym
- seco-Isolariciresinol Synonym
- (8R,8′R)-(-)-Secoisolariciresinol Synonym
- Secoisolarisiresinol Synonym
- Knotolan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.42 g/mol | CAS Common Chemistry |
| 362.4220000000001 g/mol | RDKit | |
| 362.422 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Secoisolariciresinol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUETUDUXMCLALY-HOTGVXAUSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | (-)-Secoisolariciresinol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | 2.1172 | RDKit |
| Molar Refractivity | 97.87720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 362.17293855199995 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
160
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 362.42 g/mol. Edit any field — others recompute live.
