
 CELESTOLIDE

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.4074   -0.1967   -0.0251 C   0  0  0  0  0
    2.9067   -0.0907   -0.1491 C   0  0  0  0  0
    3.5805   -1.0976   -0.3554 O   0  0  0  0  0
    3.5474    1.2601   -0.0456 C   0  0  0  0  0
    2.7684    2.4319    0.0131 C   0  0  0  0  0
    3.3404    3.7303    0.0673 C   0  0  0  0  0
    4.7401    3.8299    0.0467 C   0  0  0  0  0
    5.5186    2.6780    0.0004 C   0  0  0  0  0
    4.9316    1.4031   -0.0294 C   0  0  0  0  0
    5.9936    0.3436   -0.0992 C   0  0  0  0  0
    7.2396    1.1166    0.3532 C   0  0  0  0  0
    7.0287    2.5885   -0.0701 C   0  0  0  0  0
    7.5094    2.8294   -1.5078 C   0  0  0  0  0
    7.7462    3.5388    0.8927 C   0  0  0  0  0
    2.4272    4.9706    0.1337 C   0  0  0  0  0
    1.5263    5.0211   -1.1190 C   0  0  0  0  0
    1.5413    4.8948    1.3963 C   0  0  0  0  0
    3.1956    6.3105    0.1978 C   0  0  0  0  0
    0.9259    0.2526   -0.8980 H   0  0  0  0  0
    1.0622    0.2734    0.8997 H   0  0  0  0  0
    1.1244   -1.2539    0.0164 H   0  0  0  0  0
    1.6849    2.3527    0.0039 H   0  0  0  0  0
    5.2412    4.7924    0.0585 H   0  0  0  0  0
    5.8078   -0.4919    0.5812 H   0  0  0  0  0
    6.1022   -0.0194   -1.1264 H   0  0  0  0  0
    7.3118    1.0454    1.4482 H   0  0  0  0  0
    8.1591    0.6801   -0.0522 H   0  0  0  0  0
    7.0296    2.1493   -2.2211 H   0  0  0  0  0
    8.5924    2.6837   -1.5879 H   0  0  0  0  0
    7.2842    3.8515   -1.8340 H   0  0  0  0  0
    7.3763    3.4273    1.9186 H   0  0  0  0  0
    7.6007    4.5865    0.6066 H   0  0  0  0  0
    8.8245    3.3445    0.9019 H   0  0  0  0  0
    2.1270    5.0419   -2.0360 H   0  0  0  0  0
    0.8934    5.9161   -1.1143 H   0  0  0  0  0
    0.8568    4.1566   -1.1842 H   0  0  0  0  0
    2.1533    4.8242    2.3033 H   0  0  0  0  0
    0.8722    4.0277    1.3830 H   0  0  0  0  0
    0.9088    5.7852    1.4891 H   0  0  0  0  0
    3.8409    6.3635    1.0825 H   0  0  0  0  0
    2.5044    7.1599    0.2521 H   0  0  0  0  0
    3.8199    6.4608   -0.6906 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
M  END

>  <Chemical Name>
CELESTOLIDE

>  <PubChem CID>
61585

>  <Formula>
C17H24O

>  <Molecular Weight>
244.378000

>  <IUPAC Name>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

>  <InChI Key>
IKTHMQYJOWTSJO-UHFFFAOYSA-N

