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7,10-Dioxadispiro[2.2.4.2]dodecane |
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ID: 6788 CAS:52875-47-5 Supplier:SYNCHEM OHG SMILES:C1C2(C1)CCC1(OCCO1)CC2 FORMULA: C10H16O2
MASS: 168.2328
EXACT MASS: 168.1150298
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.8289 0.0000
C 3 0.8290 0.8289 0.0000
C 4 3.6375 2.9499 3.7323 0.0000
C 5 3.7308 2.9499 3.6400 0.8250 0.0000
O 6 3.0531 2.2392 2.8674 1.3361 0.8251 0.0000
C 7 2.4030 1.6500 2.4047 1.3362 1.3362 0.8276
O 8 2.8642 2.2379 3.0524 0.8238 1.3327 1.3344
C 9 2.2554 1.4265 1.9761 2.0304 1.7147 0.9046
C 10 1.9847 1.4352 2.2642 1.7017 2.0177 1.6441
C 11 1.5969 0.8233 1.1707 2.7491 2.5263 1.7248
C 12 1.1672 0.8233 1.5955 2.5263 2.7491 2.2097
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.8242 0.0000
C 9 0.8289 1.6508 0.0000
C 10 0.8191 0.8922 1.4292 0.0000
C 11 1.4280 2.2070 0.8209 1.6508 0.0000
C 12 1.4280 1.7250 1.6481 0.8334 1.4250 0.0000
ATOMIC CHARGES
C 1 0.0000042764
C 2 0.0003252455
C 3 0.0000042764
C 4 0.1766681525
C 5 0.1766681525
O 6 -0.3316427948
C 7 0.1871612351
O 8 -0.3316427948
C 9 0.0562236224
C 10 0.0562236224
C 11 0.0050035031
C 12 0.0050035031
BOND ANGLES
12 2 1 C3 C3 C3 89.891
2 1 3 C3 C3 C3 59.995
1 2 12 C3 C3 C3 89.891
2 12 10 C3 C3 C3 120.069
2 11 9 C3 C3 C3 120.355
11 9 7 C3 C3 C3 119.886
9 11 2 C3 C3 C3 120.355
11 2 1 C3 C3 C3 150.246
11 2 12 C3 C3 C3 119.863
TORSION ANGLES
8 4 5 6 0.026
4 5 6 7 0.026
5 6 7 8 0.026
5 6 7 9 179.974
5 6 7 10 0.026
6 7 8 4 0.026
9 7 8 4 0.026
10 7 8 4 179.974
7 8 4 5 0.026
2 1 3 2 0.026
3 2 1 3 0.026
12 2 1 3 179.974
11 2 1 3 0.026
1 3 2 1 0.026
1 3 2 12 0.026
1 3 2 11 179.974
11 9 7 6 179.974
11 9 7 8 179.974
11 9 7 10 0.026
12 10 7 6 179.974
12 10 7 8 179.974
12 10 7 9 0.026
1 2 12 10 179.974
3 2 12 10 179.974
11 2 12 10 0.026
2 11 9 7 0.026
2 12 10 7 0.026
9 11 2 1 179.974
9 11 2 3 179.974
9 11 2 12 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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