16078
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8
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5
11
14
46
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24
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25
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1
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24
2
1
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9
7
25
2
1
1
5
255
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8.9942
7.2458
9.8602
8.9942
9.8602
10.7702
8.1282
10.7783
8.9781
9.8762
8.1282
10.3602
10.8602
7.2342
7.2342
9.8723
6.3282
6.3282
5.4641
4.5961
3.732
2.8641
2
10.5931
9.727
10.9748
11.3819
11.3883
10.9918
8.4377
10.8602
11.4802
10.8602
9.8233
10.6702
10.8972
7.2414
10.4923
9.8699
9.2523
5.7924
5.0674
5.8644
4.9928
4.1958
6.7125
3.3353
4.1324
3.2608
2.4637
1.6879
1.4643
2.3121
-2.1016
0.933
-0.6016
-0.1016
-1.6016
-0.0948
-0.6016
0.9468
0.9399
1.4676
-1.6016
-2.4676
-1.6016
-0.067
-2.1363
2.4676
-1.6224
-0.5808
-2.1258
-1.6291
-2.1324
-1.6358
-2.1391
-1.0323
0.329
-0.6801
0.0066
0.836
1.5289
1.2437
-2.2216
-1.6016
-0.9816
-2.7776
-3.0046
-2.1576
-2.7562
2.47
3.0876
2.4652
-0.2687
-2.6022
-2.5992
-1.1526
-1.1557
1.2492
-2.6089
-2.6059
-1.1593
-1.1624
-1.6034
-2.4512
-2.6748
6
5
8
8
8
8
8
8
3
4
7
7
11
14
15
17
24
25
11
14
15
18
17
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
439
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783000000000000000000000000000000000000000344080000000000000910000001A00000800000D448098003206800006008002204200000208002020000088000608880C272286311A827820A5C01508B80780E0FC0EC0000108000800008000021000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-1-ol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6aR,10aR)-3-amyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CYQFCXCEBYINGO-IAGOWNOFSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
314.22458
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H30O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
314.4617
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
29.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
314.22458
23
2
2
0
0
0
0
0
1
9