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Secoisolariciresinol
CAS: 29388-59-8 | C20H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29388-59-8
Molecular Formula:
C20H26O6
Molecular Mass:
362.42 g/mol
Names and Synonyms:
Secoisolariciresinol
1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-
1,4-Butanediol, 2,3-divanillyl-, (-)-
1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, [R-(R*,R*)]-
Secoisolariciresinol
(2R,3R)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol
(-)-Secoisolariciresinol
Secoisolariciresinol, (-)-
seco-Isolariciresinol
(8R,8′R)-(-)-Secoisolariciresinol
Secoisolarisiresinol
Knotolan
Identifiers:
SMILES:
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
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
Key Properties
Melting Point
113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.42 g/mol | CAS Common Chemistry |
| 362.4220000000001 g/mol | RDKit | |
| 362.17293855199995 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 |
| 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 |
| LogP | 2.1172 | RDKit |
| Molar Refractivity | 97.87720000000003 | RDKit |
