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Molecule
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
Identifiers
CAS Registry Number
531-29-3
SMILES
COc1cc(C=CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
SFLMUHDGSQZDOW-IBEHDNSVSA-N
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
Names and Synonyms
- Coniferin Synonym
- β-Glucopyranoside, 4-(3-hydroxy-1-propen-1-yl)-2-methoxyphenyl Synonym
- Coniferin Synonym
- β-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl Synonym
- 4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside Synonym
- Coniferoside Synonym
- Abietin Synonym
- 4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucoside Synonym
- Laricin Synonym
- Coniferosid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.34 g/mol | CAS Common Chemistry |
| 342.344 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 |
| -1.1206 | RDKit | |
| Molar Refractivity | 83.50900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 342.13146766399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 342.34 g/mol. Edit any field — others recompute live.
