86472
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12
2
1
8
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41
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55
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1
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255
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7.2241
3.732
2.866
8.1301
9.1301
8.1301
9.6335
11.1368
10.6335
7.2241
12.1368
8.6268
6.3301
6.3301
12.6401
13.6401
14.1434
10.6401
15.1434
5.4641
5.4641
15.6468
4.5981
4.5981
13.6468
16.6468
5.4641
5.4641
17.1501
3.732
18.1501
16.6534
2.866
2
9.0201
9.7119
8.741
8.3392
9.7435
9.0517
10.5168
10.5234
11.2152
7.6177
6.8195
12.0268
12.7186
8.0887
8.9347
9.1649
12.7501
12.0583
13.5301
14.2219
14.4555
11.1783
10.3322
10.102
15.0334
15.7252
15.7568
15.065
14.1849
13.3389
13.1087
16.5367
17.2285
6.0841
5.4641
4.8441
4.8441
5.4641
6.0841
16.5301
3.422
3.1951
4.042
18.1477
18.7701
18.1525
17.1916
16.3455
16.1153
2.31
1.4631
1.69
-2.7889
-0.7543
-2.2543
-2.2751
-2.279
-1.2335
-1.4149
-0.5546
-1.4187
-0.7196
-0.5585
-3.143
-1.2543
-2.2543
0.3056
0.3018
1.1659
0.3133
1.162
-0.7543
-2.7543
2.0261
-2.2543
-1.2543
2.0338
2.0222
0.2457
-3.7543
2.8863
-2.7543
2.8825
3.7543
-1.2543
-0.7543
-2.8891
-2.4932
-1.3396
-0.6498
-0.8047
-1.2006
-0.5522
-2.0289
-1.633
-0.2406
-0.2498
-1.1686
-0.7728
-3.451
-3.6812
-2.8351
0.9158
0.5199
-0.3084
0.0875
1.7016
0.6213
0.8515
0.0054
0.5518
0.9477
2.6362
2.2404
2.3417
2.5719
1.7259
1.4121
1.8079
0.2457
0.8657
0.2457
-3.7543
-4.3743
-3.7543
2.8887
-2.2173
-3.0643
-3.2912
2.2625
2.8801
3.5025
4.0622
4.2924
3.4464
-0.2173
-0.4443
-1.2912
6
6
8
8
8
6
8
8
8
4
8
13
13
14
17
20
21
23
12
18
14
20
21
25
24
23
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
602
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000344000000000000000910000001A00000000000D44809800020E80000400880200D008000208002020000088000408880C262284301A823A20A4C01108A807C0C0F00EC1000300001800008200060000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZAKOWWREFLAJOT-CEFNRUSXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
10.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
472.391646
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C31H52O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
472.74278
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C2C(=C(C(=C1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
35.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
472.391646
34
3
3
0
0
0
0
0
1
1