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Molecule
6-Bromo-2-Naphthalenyl Β-D-Glucopyranoside
CAS: 15548-61-5 · C16H17BrO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15548-61-5
- Molecular Formula
- C16H17BrO6
- Molecular Mass
- 385.21 g/mol
Identifiers
CAS Registry Number
15548-61-5
SMILES
OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
NLRXQZJJCPRATR-IBEHDNSVSA-N
InChI
InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15-,16-/m1/s1
Names and Synonyms
- 6-Bromo-2-Naphthalenyl Β-D-Glucopyranoside Synonym
- β-D-Glucopyranoside, 6-bromo-2-naphthalenyl Synonym
- Glucopyranoside, 6-bromo-2-naphthyl, β-D- Synonym
- 6-Bromo-2-naphthalenyl β-D-glucopyranoside Synonym
- 6-Bromo-2-naphthyl β-D-glucopyranoside Synonym
- 6-Bromo-2-naphthyl-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.21 g/mol | CAS Common Chemistry |
| 385.21000000000004 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NLRXQZJJCPRATR-IBEHDNSVSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-naphthalenyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | 0.7809999999999995 | RDKit |
| 0.781 | RDKit | |
| Molar Refractivity | 86.04320000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 384.02085036399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 385.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H17BrO6.
