5280704
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12.1292
10.3972
12.1408
13.869
10.4049
13.8574
6.8671
8.6155
6.8671
2.5369
12.1369
13.001
11.269
12.9972
11.2651
13.8613
9.5331
8.627
9.5331
7.7331
7.7331
8.627
6.8671
6.001
6.001
5.135
5.135
4.269
4.269
3.403
3.403
11.6012
13.0034
11.2714
12.9948
10.7294
14.0756
14.4714
12.6789
14.4047
10.4073
14.3931
8.6199
10.0688
5.4641
9.1488
5.672
4.269
4.269
2.866
2
0.9562
0.9495
-2.0438
-1.0371
-1.0504
1.9629
0.9254
-2.1092
-2.0746
2.4254
-1.0438
-0.5404
-0.5471
0.4596
0.4529
0.9629
0.4462
0.9601
-0.5954
0.4254
-0.5746
-1.1093
-1.0746
0.4254
-0.5746
0.9254
1.9254
0.4254
2.4254
0.9254
1.9254
-1.3558
-1.1604
-1.1671
1.0796
0.1408
0.3811
1.0729
-2.3517
-0.725
-1.6704
2.275
1.58
-0.9075
-0.8846
-2.4254
2.2354
-0.1946
3.0454
0.6154
2.1154
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
675
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14B09803300E800006008802A05200000208002420000888010608C81D373686351AA27960A5E0150FB907C8ECACCE20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KMOUJOKENFFTPU-QNDFHXLGSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.105647
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H20O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.3775
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
166
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.105647
31
5
5
0
0
0
0
0
1
24