69934456
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
8
8
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
8
8
9
10
11
11
11
12
12
15
15
15
16
16
16
19
19
20
20
21
21
22
22
23
24
25
25
26
26
27
28
29
29
29
30
30
30
11
18
12
17
14
41
13
42
14
13
24
30
23
29
18
17
12
14
32
13
31
18
19
21
17
20
22
24
34
23
33
25
36
26
35
27
28
28
38
27
37
39
40
43
47
48
44
45
46
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
11
1
14
12
32
2
1
12
2
13
11
31
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
5.4641
4.5981
7.1962
3.732
6.3301
2.866
8.0622
2
7.1962
2.866
5.4641
4.5981
3.732
6.3301
6.3301
3.732
3.732
6.3301
7.1962
2.866
5.4641
4.5981
2.866
7.1962
5.4641
4.5981
3.732
6.3301
2
8.0622
5.135
6.001
2.3291
7.7331
5.135
4.9272
5.135
4.9272
3.732
6.3301
7.7331
3.1951
1.38
8.6822
8.0622
7.4422
2
2.62
1.25
-1.25
0.25
1.25
-1.25
-0.25
4.75
-4.75
1.25
-1.25
0.25
-0.25
0.25
-0.25
2.75
-2.75
-1.75
1.75
3.25
-3.25
3.25
-3.25
-4.25
4.25
4.25
-4.25
-4.75
4.75
-5.75
5.75
-0.56
0.56
-2.94
2.94
-2.94
2.94
-4.56
4.56
-5.37
5.37
-0.06
1.56
-5.75
5.75
6.37
5.75
-6.37
-5.75
5
5
8
8
8
8
8
8
8
8
8
8
8
8
11
12
15
15
16
16
19
20
21
22
23
24
25
26
1
2
19
21
20
22
24
23
25
26
27
28
28
27
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
579
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263684351E82712025E0110BA987CBC8308E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R)-2,3-bis[(3-methoxyphenyl)-oxomethoxy]butanedioic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R)-2,3-bis[(3-methoxyphenyl)carbonyloxy]butanedioic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R)-2,3-bis(m-anisoyloxy)succinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H18O10/c1-27-13-7-3-5-11(9-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-6-4-8-14(10-12)28-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HQKXUDXRTVHIIH-HZPDHXFCSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.089997
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H18O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.35092
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.089997
30
2
2
0
0
0
0
0
1
1