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Coniferin
CAS: 531-29-3 | C16H22O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-29-3
Molecular Formula:
C16H22O8
Molecular Mass:
342.34 g/mol
Names and Synonyms:
Coniferin
β-Glucopyranoside, 4-(3-hydroxy-1-propen-1-yl)-2-methoxyphenyl
Coniferin
β-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside
Coniferoside
Abietin
4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucoside
Laricin
Coniferosid
Identifiers:
SMILES:
COc1cc(C=CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1
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 | 342.34 g/mol | CAS Common Chemistry |
| 342.344 g/mol | RDKit | |
| 342.13146766399996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coniferin | CAS Common Chemistry |
| Canonical SMILES | OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFLMUHDGSQZDOW-IBEHDNSVSA-N | CAS Common Chemistry |
| Name | Coniferin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.84 Ų | RDKit |
| LogP | -1.1206000000000007 | RDKit |
| Molar Refractivity | 83.50900000000001 | RDKit |
