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Molecule
D-Arabinofuranose, 2,3,5-Tris-O-(Phenylmethyl)-, 1-(4-Nitrobenzoate)
CAS: 52522-49-3 · C33H31NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52522-49-3
- Molecular Formula
- C33H31NO8
- Molecular Mass
- 569.61 g/mol
Identifiers
CAS Registry Number
52522-49-3
SMILES
O=C(OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI Key
VBDBDZHLJKDSSB-UFRUDBOASA-N
InChI
InChI=1S/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33?/m1/s1
Names and Synonyms
- D-Arabinofuranose, 2,3,5-Tris-O-(Phenylmethyl)-, 1-(4-Nitrobenzoate) Synonym
- D-Arabinofuranose, 2,3,5-tris-O-(phenylmethyl)-, 1-(4-nitrobenzoate) Synonym
- D-Arabinofuranose, 2,3,5-tris-O-(phenylmethyl)-, 4-nitrobenzoate Synonym
- 2,3,5-Tri-O-benzyl-1-O-(p-nitrobenzoyl)-D-arabinose Synonym
- 2,3,5-Tri-O-benzyl-1-O-p-nitrobenzoyl-D-arabinofuranose Synonym
- NSC 98642 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 569.61 g/mol | CAS Common Chemistry |
| 569.6100000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(COCC=2C=CC=CC2)C(OCC=3C=CC=CC3)C1OCC=4C=CC=CC4)C5=CC=C(C=C5)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VBDBDZHLJKDSSB-UFRUDBOASA-N | CAS Common Chemistry |
| Name | D-Arabinofuranose, 2,3,5-tris-O-(phenylmethyl)-, 1-(4-nitrobenzoate) | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 106.36000000000001 Ų | RDKit |
| 106.36 Ų | RDKit | |
| 101.52 Ų | chempirical lib | |
| LogP | 5.864100000000007 | RDKit |
| 5.8641 | RDKit | |
| Molar Refractivity | 153.3088999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2424 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 569.204966952 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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| 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 = 569.61 g/mol. Edit any field — others recompute live.
