60210727
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4.5986
19.4644
11.2321
18.5981
3.732
3.732
19.4641
17.732
2.866
2.866
19.4641
2
17.732
2
18.5981
3.732
20.3301
17.732
4.232
2
2.866
16.8661
16.7472
17.232
5.232
16.232
5.732
5.232
15.7321
15.7321
6.732
7.232
14.7321
8.232
14.2321
13.2321
8.732
12.7321
8.232
12.7321
9.732
10.2321
11.7321
20.0747
19.6762
2.4675
3.2646
1.788
1.3894
17.52
17.1215
1.3894
18.9966
18.1995
1.788
3.112
3.732
20.6401
20.8671
20.0201
4.352
17.2571
3.922
2.31
1.4631
3.486
2.866
2.246
1.69
17.1761
16.3292
16.556
16.6396
16.1366
16.8548
17.5421
5.542
5.769
4.922
16.269
15.4221
15.1951
4.6951
7.042
16.0421
14.4221
6.922
14.5421
8.542
8.769
7.922
7.6951
13.269
12.4221
12.1951
10.0421
13.0421
11.8397
11.1494
10.3397
9.6494
-5.0801
4.0797
-0.25
4.5801
-4.5801
-5.5801
5.0801
5.0801
-4.0801
-6.0801
6.0801
-4.5801
6.0801
-5.5801
6.5801
-6.5801
5.5801
4.0801
-3.7141
-3.5801
-3.0801
5.5802
4.9066
3.2141
-3.7141
3.2141
-2.8481
-1.982
4.0801
2.3481
-2.8481
-1.982
2.3481
-1.982
1.482
1.482
-1.116
2.3481
-0.25
0.616
-1.116
-0.25
0.616
5.9725
6.6627
-6.5551
-6.5551
-3.9975
-4.6878
6.6627
5.9725
-5.4725
7.0551
7.0551
-6.1627
-6.5801
-7.2001
5.0432
5.8901
6.1171
-6.5801
4.4787
-3.1772
-3.0432
-3.2701
-3.0801
-2.4601
-3.0801
-4.1171
6.1171
5.8903
5.0433
5.5171
4.7989
4.296
2.6772
-4.251
-1.672
-1.4451
4.3901
4.6171
3.7701
-2.292
-3.385
1.8111
2.885
-1.4451
0.9451
-2.519
0.06
0.2869
-0.56
2.6581
2.885
2.0381
-1.653
0.0791
1.2266
0.8281
0.3606
-0.0379
3
3
3
3
4
5
6
7
18
19
16
17
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1180
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3000000000000000000000001224000000000000306000000489000000000000001A00000000000E44A0800202000000040080022042000000000020000008080000000808040200210002100004C00008A00380C0F00F80000000000000000000060000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C40H58O3/c1-31(19-27-39-35(5,6)23-13-25-37(39,9)42-39)15-11-17-33(3)21-29-41-30-22-34(4)18-12-16-32(2)20-28-40-36(7,8)24-14-26-38(40,10)43-40/h11-12,15-22,27-28H,13-14,23-26,29-30H2,1-10H3/b17-11+,18-12+,27-19+,28-20+,31-15+,32-16+,33-21+,34-22+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
USPNINRNZNTZPI-KSZOLTODSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
10.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
586.438596
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C40H58O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
586.88672
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=CCOCC=C(C)C=CC=C(C)C=CC12C(CCCC1(O2)C)(C)C)C=CC=C(C)C=CC34C(CCCC3(O4)C)(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C(=C\COC/C=C(/C=C/C=C(/C=C/C12OC1(CCCC2(C)C)C)\C)\C)/C=C/C=C(/C=C/C34OC3(CCCC4(C)C)C)\C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
34.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
586.438596
43
4
0
4
8
8
0
0
1
1