107905
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7.7331
6.001
9.4815
11.2632
5.135
6.8671
3.403
4.269
2.5369
2.5369
6.8671
6.8671
7.7331
8.5991
8.5991
6.001
9.4931
9.4931
6.001
5.135
10.3991
10.3991
6.001
5.135
4.269
4.269
5.135
4.269
5.135
4.269
3.403
3.403
6.3301
6.3301
7.3346
8.1316
9.4859
6.538
5.135
10.9349
3.732
10.0148
11.8013
4.269
5.672
4.5981
2.866
4.8059
2
2.5369
1.75
-0.25
-1.2846
1.7742
4.25
-1.75
3.25
-4.25
-1.25
-3.25
0.25
1.25
-0.25
0.25
1.25
1.75
-0.2847
1.7847
2.75
1.25
0.2292
1.2708
-1.25
3.25
1.75
2.75
-1.75
-1.25
-2.75
-3.25
-1.75
-2.75
0.56
0.94
-0.7249
-0.7249
2.4046
3.06
0.63
-0.0829
1.44
-1.6008
1.4662
-0.63
-3.06
4.56
2.94
-4.56
-1.56
-3.87
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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
649
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
7
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
00000371E0783C000000000000000000000000000000000000003460C1000000000000915000001A00000800000C14A09802300E80000600880220D208000208002420000888010688C80D273286351A827921A5C0150BB987CAECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LSHVYAFMTMFKBA-TZIWHRDSSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
442.089997
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H18O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
442.37232
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
177
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
442.089997
32
2
2
0
0
0
0
0
1
998