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Molecule
1,2-O-(1-Methylethylidene)-3,5,6-Tris-O-(Phenylmethyl)-Α-D-Glucofuranose
CAS: 53928-30-6 · C30H34O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53928-30-6
- Molecular Formula
- C30H34O6
- Molecular Mass
- 490.60 g/mol
Identifiers
CAS Registry Number
53928-30-6
SMILES
CC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChI Key
RNPMTPOOMRPILB-XYPQWYOHSA-N
InChI
InChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1
Names and Synonyms
- 1,2-O-(1-Methylethylidene)-3,5,6-Tris-O-(Phenylmethyl)-Α-D-Glucofuranose Synonym
- α-D-Glucofuranose, 1,2-O-(1-methylethylidene)-3,5,6-tris-O-(phenylmethyl)- Synonym
- Glucofuranose, 3,5,6-tri-O-benzyl-1,2-O-isopropylidene- Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2-O-(1-Methylethylidene)-3,5,6-tris-O-(phenylmethyl)-α-D-glucofuranose Synonym
- 1,2-O-Isopropylidene-3,5,6-tri-O-benzyl-α-D-glucofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.60 g/mol | CAS Common Chemistry |
| 490.59600000000023 g/mol | RDKit | |
| 490.596 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)CC(OCC=2C=CC=CC2)C3OC4OC(OC4C3OCC=5C=CC=CC5)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNPMTPOOMRPILB-XYPQWYOHSA-N | CAS Common Chemistry |
| Name | 1,2-O-(1-Methylethylidene)-3,5,6-tris-O-(phenylmethyl)-α-D-glucofuranose | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 5.250400000000005 | RDKit |
| 5.2504 | RDKit | |
| 5.77 | chempirical lib | |
| Molar Refractivity | 134.83399999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 490.23553880799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 490.60 g/mol. Edit any field — others recompute live.
