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Molecule
4-Methylumbelliferyl Α-L-Fucopyranoside
CAS: 54322-38-2 · C16H18O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54322-38-2
- Molecular Formula
- C16H18O7
- Molecular Mass
- 322.31 g/mol
Identifiers
CAS Registry Number
54322-38-2
SMILES
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChI Key
CQKHENXHLAUMBH-CRLRYRHBSA-N
InChI
InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13+,14+,15-,16-/m0/s1
Names and Synonyms
- 4-Methylumbelliferyl Α-L-Fucopyranoside Systematic Name
- 2H-1-Benzopyran-2-one, 7-[(6-deoxy-α-L-galactopyranosyl)oxy]-4-methyl- Synonym
- 7-[(6-Deoxy-α-L-galactopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methylumbelliferyl α-L-fucopyranoside Synonym
- 4-Methylumbelliferone α-L-fucopyranoside Synonym
- 4-Methylumbelliferyl α-L-fucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.31 g/mol | CAS Common Chemistry |
| 322.31300000000005 g/mol | RDKit | |
| 322.313 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(C)C(O)C(O)C3O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13+,14+,15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQKHENXHLAUMBH-CRLRYRHBSA-N | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl α-L-fucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.36000000000001 Ų | RDKit |
| 109.36 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | 0.3077199999999996 | RDKit |
| 0.3077 | RDKit | |
| Molar Refractivity | 80.20440000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 322.105252916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 322.31 g/mol. Edit any field — others recompute live.
