|
Ethyl(3R,4S,5S)-4,5-Epoxy-3-(1-ethyl-propoxy)-cyclohex-1-ene-1-carboxylate |
|
|
|
ID: B184431 CAS:204254-96-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:O1[C@H]2[C@@H]1CC(=C[C@H]2OC(CC)CC)C(=O)OCC FORMULA: C14H22O4
MASS: 254.3221
EXACT MASS: 254.1518092
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
C 2 0.7378 0.0000
C 3 0.8885 0.7225 0.0000
C 4 1.4544 0.7292 1.2579 0.0000
C 5 2.0477 1.4580 1.2642 1.2625 0.0000
C 6 1.9880 1.2652 1.4625 0.7267 0.7375 0.0000
C 7 1.6194 1.2625 0.7334 1.4580 0.7292 1.2714
C 8 2.7677 2.1954 1.9402 1.9358 0.7375 1.2750
O 9 1.8665 1.2714 1.9320 0.7375 1.9358 1.2625
O 10 3.3034 2.6492 2.5469 2.2068 1.2827 1.4801
O 11 3.0846 2.6390 2.2001 2.5375 1.2750 1.9489
C 12 2.5894 1.9463 2.5386 1.2807 2.2032 1.4658
C 13 3.8236 3.3602 2.9396 3.1966 1.9481 2.5500
C 14 3.1089 2.5449 3.1926 1.9493 2.9366 2.1991
C 15 2.9180 2.2000 2.6406 1.4709 1.9465 1.2714
C 16 4.2505 3.8767 3.3639 3.8083 2.5458 3.2053
C 17 2.6776 1.9409 2.2000 1.2724 1.2786 0.7375
C 18 3.0694 2.6464 3.3530 2.2063 3.3602 2.6402
C 7 C 8 O 9 O 10 O 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.2714 0.0000
O 9 2.1954 2.5375 0.0000
O 10 1.9477 0.7375 2.6505 0.0000
O 11 1.4667 0.7396 3.1971 1.2781 0.0000
C 12 2.6462 2.6465 0.7375 2.5500 3.3682 0.0000
C 13 2.2063 1.2750 3.8125 1.4658 0.7396 3.8873
C 14 3.3616 3.3641 1.2735 3.2080 4.0918 0.7334
C 15 2.5428 2.2063 1.2652 1.9547 2.9459 0.7262
C 16 2.6470 1.9448 4.4616 2.2017 1.2708 4.5870
C 17 1.9449 1.4729 1.4621 1.2833 2.2125 1.2667
C 18 3.6642 3.8816 1.4688 3.8208 4.5849 1.2708
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 4.5880 0.0000
C 15 3.3720 1.2667 0.0000
C 16 0.7360 5.2970 4.0956 0.0000
C 17 2.6545 1.9384 0.7334 3.3721 0.0000
C 18 5.1395 0.7339 1.9358 5.8264 2.5375 0.0000
ATOMIC CHARGES
O 1 -0.3504628717
C 2 0.1735936430
C 3 0.1496126035
C 4 0.1663732271
C 5 0.0540569568
C 6 0.0075907509
C 7 0.0648003517
C 8 0.3370125142
O 9 -0.3517685100
O 10 -0.2452603223
O 11 -0.4456555956
C 12 0.1156642882
C 13 0.2088834815
C 14 0.0295661950
C 15 0.0295661950
C 16 0.0512818387
C 17 0.0025726271
C 18 0.0025726271
BOND ANGLES
3 2 1 C3 C3 O3 74.945
9 4 2 O3 C3 C3 120.184
4 2 1 C3 C3 O3 164.941
4 2 3 C3 C3 C3 120.114
6 5 7 C2 C2 C3 120.184
5 7 3 C2 C3 C3 119.624
2 4 9 C3 C3 O3 120.184
1 2 3 O3 C3 C3 74.945
2 3 1 C3 C3 O3 53.311
7 5 6 C3 C2 C2 120.184
5 6 4 C2 C2 C3 119.136
TORSION ANGLES
4 2 1 3 179.974
3 2 1 3 0.026
7 3 1 2 0.026
2 3 1 2 0.026
6 4 2 1 179.974
6 4 2 3 0.026
9 4 2 1 0.026
9 4 2 3 179.974
8 5 7 3 179.974
6 5 7 3 0.026
5 6 4 2 0.026
5 6 4 9 179.974
5 7 3 1 0.026
5 7 3 2 0.026
10 8 5 7 179.974
10 8 5 6 0.026
11 8 5 7 0.026
11 8 5 6 179.974
2 4 9 12 179.974
6 4 9 12 0.026
13 11 8 5 179.974
13 11 8 10 0.026
14 12 9 4 179.974
15 12 9 4 0.026
16 13 11 8 179.974
18 14 12 9 0.026
18 14 12 15 179.974
17 15 12 9 0.026
17 15 12 14 179.974
1 2 3 1 0.026
1 2 3 7 179.974
4 2 3 1 179.974
4 2 3 7 0.026
7 5 6 4 0.026
8 5 6 4 179.974
CHIRAL ATOMS
C 2 is chiral: clockwise
C 3 is chiral: counterclockwise
C 4 is chiral: clockwise
C 12 is chiral: counterclockwise
|