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Molecule
(1S)-1,5-Anhydro-1-C-[3-[[5-(4-Fluorophenyl)-2-Thienyl]Methyl]-4-Methylphenyl]-D-Glucitol 2,3,4,6-Tetraacetate
CAS: 866607-35-4 · C32H33FO9S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 866607-35-4
- Molecular Formula
- C32H33FO9S
- Molecular Mass
- 612.67 g/mol
Identifiers
CAS Registry Number
866607-35-4
SMILES
CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
XYBGJUIUCFENGS-IFUGWHCZSA-N
InChI
InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1
Names and Synonyms
- (1S)-1,5-Anhydro-1-C-[3-[[5-(4-Fluorophenyl)-2-Thienyl]Methyl]-4-Methylphenyl]-D-Glucitol 2,3,4,6-Tetraacetate Systematic Name
- D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, 2,3,4,6-tetraacetate, (1S)- Synonym
- D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, tetraacetate, (1S)- Synonym
- (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.67 g/mol | CAS Common Chemistry |
| 612.6720000000003 g/mol | RDKit | |
| 612.672 g/mol | RDKit | |
| 612.665 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(C2=CC=C(C(=C2)CC=3SC(=CC3)C=4C=CC(F)=CC4)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYBGJUIUCFENGS-IFUGWHCZSA-N | CAS Common Chemistry |
| Melting Point | 160-170 °C | CAS Common Chemistry |
| Name | (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 5.251520000000005 | RDKit |
| 5.2515 | RDKit | |
| Molar Refractivity | 154.6069999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 612.182931856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 612.67 g/mol. Edit any field — others recompute live.
