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Molecule
Helicin
CAS: 618-65-5 · C13H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-65-5
- Molecular Formula
- C13H16O7
- Molecular Mass
- 284.26 g/mol
Identifiers
CAS Registry Number
618-65-5
SMILES
O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
BGOFCVIGEYGEOF-UJPOAAIJSA-N
InChI
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
Names and Synonyms
- Helicin Synonym
- Benzaldehyde, 2-(β-D-glucopyranosyloxy)- Synonym
- Helicin Synonym
- 2-(β-D-Glucopyranosyloxy)benzaldehyde Synonym
- Salicylaldehyde 3-O-acetyl-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.26 g/mol | CAS Common Chemistry |
| 284.264 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Helicin | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGOFCVIGEYGEOF-UJPOAAIJSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Helicin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| 116.45 Ų | RDKit | |
| LogP | -1.3222000000000005 | RDKit |
| -1.3222 | RDKit | |
| Molar Refractivity | 66.22470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 284.089602852 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
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140
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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 = 284.26 g/mol. Edit any field — others recompute live.
