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Molecule
2-Naphthalenyl Β-D-Galactopyranoside
CAS: 33993-25-8 · C16H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33993-25-8
- Molecular Formula
- C16H18O6
- Molecular Mass
- 306.31 g/mol
Identifiers
CAS Registry Number
33993-25-8
SMILES
OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
InChI Key
MWHKPYATGMFFPI-LYYZXLFJSA-N
InChI
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1
Names and Synonyms
- 2-Naphthalenyl Β-D-Galactopyranoside Synonym
- β-D-Galactopyranoside, 2-naphthalenyl Synonym
- Galactopyranoside, 2-naphthyl, β-D- Synonym
- 2-Naphthalenyl β-D-galactopyranoside Synonym
- 2-Naphthyl β-galactoside Synonym
- 2-Naphthyl β-D-galactopyranoside Synonym
- β-Naphthyl β-D-galactopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.31 g/mol | CAS Common Chemistry |
| 306.314 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC=2C=CC=3C=CC=CC3C2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MWHKPYATGMFFPI-LYYZXLFJSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenyl β-D-galactopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 0.018499999999999905 | RDKit |
| 0.0185 | RDKit | |
| Molar Refractivity | 78.34320000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 306.11033829599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
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MW = 306.31 g/mol. Edit any field — others recompute live.
