CAS No.: 51847-78-0 — Furocaespitane (-)

1. Primary Information

English name:	Furocaespitane
CAS No.:	51847-78-0
Molecular formula:	C₁₂H₁₆BRClO
Molecular weight:	291.61 g/mol
SMILES:	CC1=C(C=CO1)[C@H]2CC[C@]([C@H](C2)Br)(C)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 1 0 0 0 0 0999 V2000 -3.0086 2.4576 -0.4471 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -0.7739 -0.6372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 0.1684 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -0.2413 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6790 -0.4016 0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 1.0281 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -1.4401 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 0.7757 -0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7969 -1.6592 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -0.0150 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 -0.1416 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -0.0996 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 0.3269 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 0.4270 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -0.4116 -2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.4894 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 1.3876 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.8327 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -1.2992 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -2.3488 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 0.5820 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.9615 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -2.5057 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 0.6477 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.0422 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 0.1526 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.4822 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 0.6611 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 0.3075 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -0.3780 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -1.4138 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2-methylfuran

4.2 InChI

InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1

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)

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)