159287
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6.3301
4.5981
2
3.732
8.0785
2
9.8602
5.4641
4.5981
7.1962
7.1962
5.4641
6.3301
4.5981
3.732
8.0901
8.0901
2.866
3.732
2.866
8.9962
8.9962
2
4.5981
6.3301
5.135
3.732
8.0829
9.5319
4.5981
8.6118
2
10.3984
1.38
2
2.62
4.9081
5.135
4.2881
0.1754
-1.8246
-0.3246
2.6754
-2.8592
1.6754
0.1995
-0.3246
0.1754
-1.3246
-0.3246
-1.3246
-1.8246
1.1754
-0.3246
-1.8593
0.2101
0.1754
1.6754
1.1754
-0.3038
-1.3454
-1.3246
3.1754
-2.4446
1.4854
-0.9446
0.83
-1.6575
-2.4446
-3.1754
2.2954
-0.1084
-1.3246
-1.9446
-1.3246
2.6385
3.4854
3.7123
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
406
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
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C078380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098023206C00006408802A05200020208002420000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3,5,7-triol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3,5,7-triol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3,5-dimethoxy-4-oxidanyl-phenyl)chromenylium-3,5,7-triol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxy-3,5-dimethoxy-phenyl)-1-benzopyrylium-3,5,7-triol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KZMACGJDUUWFCH-UHFFFAOYSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.081778
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H15O7+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.2968
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
100
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.081778
24
0
0
0
0
0
0
0
1
152