CAS No.: 122111-01-7 — ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate (2-脱氧-2,2-二氟-D-赤-戊糖酸γ-内酯3,5-二苯甲酸酯)

1. Primary Information

English name:	((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate
CAS No.:	122111-01-7
Molecular formula:	C₁₉H₁₄F₂O₆
Molecular weight:	376.3 g/mol
SMILES:	C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	192	-20°C	in stock	-
Kehua Intelligence	1g	95%	28	-20°C	in stock	-
Kehua Intelligence	5g	95%	44	-20°C	in stock	-
Kehua Intelligence	25g	95%	196	-20°C	in stock	-
Kehua Intelligence	100g	95%	592	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 -3.9167 0.4834 1.0680 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.5792 -1.0787 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -2.4341 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 0.4617 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -2.0133 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 -1.7913 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 1.8352 1.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -3.9024 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.5725 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8067 -1.7681 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4031 -0.1993 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -2.7162 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -1.5359 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 1.6185 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.6206 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -2.7261 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -1.8789 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 3.5501 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 2.5908 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.4716 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -0.5253 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 4.4914 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 3.5321 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 4.4823 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.6759 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 0.2704 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -0.3049 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -0.8590 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -1.4537 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -3.1138 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -3.5671 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 3.5648 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 1.8698 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -3.5372 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -0.0562 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 5.2307 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 3.5269 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 5.2152 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -2.1236 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 1.3376 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 0.3147 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate

4.2 InChI

InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1

4.3 InChIKey

SHHNEUNVMZNOID-HUUCEWRRSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

4.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)