11436940
  -OEChem-04282423472D

 33 35  0     1  0  0  0  0  0999 V2000
    4.3083   -2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    2.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -0.0556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -2.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  1  0  0  0
  2 29  1  0  0  0  0
  8  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11436940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgNNyKEMRqCeiClwBULuYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f][1]benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>,10<I>R</I>)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
(9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10R)-8,8-dimethyl-9,10-bis(oxidanyl)-9,10-dihydropyrano[2,3-f]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKXQUNNSKMWIKJ-YPMHNXCESA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
262.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
262.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
13  15  8
14  16  8
15  16  8
15  17  8
17  19  8
18  19  8
7  2  5
8  3  6
4  13  8
4  18  8
9  10  8
9  13  8

$$$$
