53299808
  -OEChem-04242420442D

 38 40  0     1  0  0  0  0  0999 V2000
    3.8164   -3.2002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8641    2.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    3.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    3.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    1.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    2.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    2.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    2.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    3.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  6  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  6  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACRAAAAGgIAAAAADBagmCIyCIAABACIAiDSCAACCAAgJQAIiAEACsgYJjaBMxiiMAAl4AEMqQeIyKCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,7<I>R</I>)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5<I>H</I>-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_NAME>
(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17ClO4/c1-9-8-12-13(15(18)21-16(2,3)20-12)14(19-9)10-4-6-11(17)7-5-10/h4-7,9,14H,8H2,1-3H3/t9-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KAPUUVVQAGCKIM-OTYXRUKQSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
308.0815367

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(C(O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=C([C@@H](O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.0815367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
12  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  12  6
7  14  6

$$$$