119205
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
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
1
1
1
1
2
3
3
4
4
5
5
6
6
7
7
7
7
8
8
8
9
9
10
10
10
11
11
11
13
13
14
14
15
15
16
16
17
17
18
18
19
20
21
21
22
22
25
25
25
26
26
26
9
12
12
19
25
20
26
23
41
24
42
8
9
10
27
11
12
28
29
30
13
31
32
14
33
34
15
16
17
18
19
35
21
36
20
37
22
38
23
24
23
39
24
40
43
44
45
46
47
48
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
7
8
10
9
27
2
1
8
7
11
12
28
1
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
6.5468
4.8255
9.974
2.866
10.3898
4.5981
6.3776
5.4641
7.0468
6.5856
4.5981
5.5686
7.5366
4.5981
8.2798
7.7445
3.732
5.4641
9.2308
3.732
8.6956
5.4641
9.4387
4.5981
10.925
2
5.8958
4.9441
7.4616
7.5484
5.9659
6.4993
4.386
3.9875
8.1509
7.2838
3.1951
6.001
8.8245
6.001
10.5187
5.135
10.7334
11.5147
11.1166
2.31
1.4631
1.69
2.7756
3.2368
0.9085
-1.9268
-1.0478
-2.9268
1.1664
1.5732
1.9096
0.1883
1.0732
2.5677
-0.1207
0.0732
0.5484
-1.0989
-0.4268
-0.4268
0.2394
-1.4268
-1.4079
-1.4268
-0.7388
-1.9268
0.5995
-1.4268
0.7763
1.9108
1.4488
2.274
0.1667
-0.4257
1.6558
0.9655
1.1548
-1.5137
-0.1168
-0.1168
-2.0143
-1.7368
-1.6542
-3.2368
0.0098
0.4079
1.1892
-0.8899
-1.1168
-1.9638
6
5
8
8
8
8
8
8
8
8
8
8
8
8
7
8
13
13
14
14
15
16
17
18
19
20
21
22
10
11
15
16
17
18
19
21
20
22
23
24
23
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
469
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000000000000120000000306000000000000000014000001A00000800000D04A09802320E80000600880220D208000208002020000888010688880D263286311A82702324C0110BB8078AC8F08EA0000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3R,4R)-3,4-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3R,4R)-3,4-divanillyltetrahydrofuran-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MATGKVZWFZHCLI-LSDHHAIUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
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
COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
85.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
358.141638
26
2
2
0
0
0
0
0
1
16