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Molecule
(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-Chloro-3-(4-Ethoxybenzyl)Phenyl]Tetrahydro-2H-Pyran-3,4,5-Triyl Triacetate
CAS: 461432-25-7 · C29H33ClO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461432-25-7
- Molecular Formula
- C29H33ClO10
- Molecular Mass
- 577.03 g/mol
Identifiers
CAS Registry Number
461432-25-7
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
InChI Key
DKOQYKRDCDCNOR-ZCCUTQAASA-N
InChI
InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1
Names and Synonyms
- (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-Chloro-3-(4-Ethoxybenzyl)Phenyl]Tetrahydro-2H-Pyran-3,4,5-Triyl Triacetate Systematic Name
- D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4,6-tetraacetate, (1S)- Synonym
- D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, tetraacetate, (1S)- Synonym
- (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.03 g/mol | CAS Common Chemistry |
| 577.0260000000003 g/mol | RDKit | |
| 577.026 g/mol | RDKit | |
| 577.023 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(C2=CC=C(Cl)C(=C2)CC3=CC=C(OCC)C=C3)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKOQYKRDCDCNOR-ZCCUTQAASA-N | CAS Common Chemistry |
| Name | (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 123.66000000000003 Ų | RDKit |
| 123.66 Ų | RDKit | |
| LogP | 4.127600000000003 | RDKit |
| 4.1276 | RDKit | |
| Molar Refractivity | 142.77799999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4483 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 576.1762249359999 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 |
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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 = 577.03 g/mol. Edit any field — others recompute live.
