54681727
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5.1752
9.9352
8.1032
11.4483
4.4275
7.6979
9.5341
5.0819
6.4183
8.2503
7.9915
6.1595
9.2281
5.9183
8.3621
9.9824
10.4823
7.7327
5.2935
10.194
6.7844
5.2492
10.2412
6.5765
5.5819
5.2935
11.2071
7.2456
4.4275
11.4659
4.4275
12.4318
3.5614
12.6907
3.5614
13.6566
6.9788
8.4703
5.6676
7.1338
7.5722
8.3315
10.3545
10.7929
10.0335
4.7885
4.8344
5.71
9.7747
5.8304
8.1995
11.6455
7.7063
7.6604
6.7848
9.6945
3.8905
11.0275
4.9644
12.8702
3.0245
12.2522
2.9414
3.5614
4.1814
13.817
14.2555
13.4961
-2.2206
2.595
3.3538
0.1982
0.2805
-1.6448
-2.5997
-4.0002
-0.6855
0.0734
1.0393
0.2805
1.8879
-1.5515
2.3879
-0.9266
-0.0606
2.0052
0.7805
1.6291
-2.0515
-0.8083
-1.8926
-3.0296
-3.1342
1.7805
-2.1514
-3.7728
2.2805
-3.1173
3.2805
-3.3761
3.7805
-4.3421
4.7805
-4.6009
-1.3245
-0.7477
-0.097
1.8447
2.6041
2.1657
2.228
1.4686
1.0302
-1.2232
-0.3476
-0.3935
3.1939
2.0905
-2.0092
-1.713
-3.3579
-4.2335
-4.1876
-3.1986
1.9705
-3.5557
3.5905
-2.9377
3.4705
-4.7805
4.7805
5.4005
4.7805
-4.002
-4.7613
-5.1998
5
5
6
5
3
6
9
10
11
12
13
14
37
38
18
19
2
22
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
1210
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F0783C000000000000000000000000000001000000003060C0000000000000000000001A00000800000F448080000208000006008802A0D2080200000020200008080140004809041208210002500004C0000BB183CBEEF4EF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethyl-bicyclo[2.2.2]octane-3,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1S,4R,6E,7S,8R)-2-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethyl-8-[(2E,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-3,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylbicyclo[2.2.2]octane-3,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1S,4R,6E,7S,8R)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-8-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-2-oxidanyl-6-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-3,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-furyl]-2,4-dimethyl-bicyclo[2.2.2]octane-3,5-quinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+/t19-,20-,21-,26-,27?,28+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
POOKHYNGUAZJAE-NMRLBOBJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
496.209718
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C28H32O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
496.54888
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(/C=C/C=C/C)\O)/C(=O)[C@@]1(C(=O)C2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
496.209718
36
6
5
1
5
5
0
0
1
231