24764125
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5.972
7.8217
7.4055
5.09
3.32
3.5829
5.972
6.838
5.106
7.6975
4.196
5.9881
5.106
6.838
8.3173
6.4613
7.7109
6.8652
3.2778
2.6173
4.3894
4.188
8.5672
4.103
3.1273
2.7312
6.838
5.106
5.9979
5.106
6.838
9.1621
6.4343
5.8583
7.9356
8.3195
6.4831
7.2778
2.772
3.5816
1.771
4.828
3.9439
8.2612
9.1064
8.8732
3.1014
2.1153
1.7101
1.3547
0.8921
-1.8591
-1.835
1.5531
-0.2899
0.2101
0.2101
-0.2846
-0.2967
-1.3314
1.2101
1.2101
0.4928
0.577
-1.2763
-1.7941
-0.6929
0.058
1.9513
-1.3383
-0.7782
0.6989
0.9182
1.8363
-0.6399
-0.6399
-2.1813
2.0601
2.0601
0.5867
1.1964
0.7215
-1.8541
-1.1578
-2.2824
-2.2569
-1.0515
-1.2334
-0.0211
2.3896
2.3825
-1.3174
-1.0842
-0.239
2.3337
1.9083
6
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
806
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07838000000000000000000000000000001A2000000346891020600120048900000001A00000000000F14B08003020800000400880280D2080000000020000000000100004810001608010022000005A000040081CAECFCCF8000000000000000C000060000300001000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H22O6/c1-8-9-5-10-12-19(6-9,14(8)21)16(22)25-11-3-4-18(2)13-15(24-10)26-17(18)23-7-20(11,12)13/h9-13,15,17H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-,17-,18-,19+,20+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MIKSJFPHWRDEPK-PSUHAVJVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
358.141638
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H22O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
358.38508
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC12CCC3C45C1C(OC6C4C7(CC(C6)C(=C)C7=O)C(=O)O3)OC2OC5
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@]12CC[C@H]3[C@]45[C@@H]1[C@H](O[C@H]6[C@@H]4[C@]7(C[C@@H](C6)C(=C)C7=O)C(=O)O3)O[C@H]2OC5
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
71.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
358.141638
26
10
10
0
0
0
0
0
1
1