
 17766-02-8

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    2.9260    3.2829    2.6523 C   0  0  0  0  0
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    7.1959    2.3525    0.1416 C   0  0  0  0  0
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    9.8716    4.7055   -0.5452 O   0  0  0  0  0
   11.1292    5.4203    1.3893 C   0  0  0  0  0
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    7.9097    1.2332    0.5736 C   0  0  0  0  0
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    3.2646    4.3011    2.8763 H   0  0  0  0  0
    3.2075    3.4508    0.5184 H   0  0  0  0  0
    3.1976    1.7903    1.1162 H   0  0  0  0  0
    5.4120    2.1847    2.2328 H   0  0  0  0  0
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M  END

>  <Chemical Name>
17766-02-8

>  <PubChem CID>
134740

>  <Formula>
C21H30O2

>  <Molecular Weight>
314.469000

>  <IUPAC Name>
(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
7.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C([C@H]3C=C(CC[C@@H]3C(O2)(C)C)C)C(=C1)O

>  <InChI Std. ID>
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-/m0/s1

>  <InChI Key>
CYQFCXCEBYINGO-IRXDYDNUSA-N

