759302
  -OEChem-05072406022D

 32 34  0     1  0  0  0  0  0999 V2000
    3.9061   -2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -0.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    2.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9061   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -1.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
759302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgNNyKEMRqCeiClwBULqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

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

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

> <PUBCHEM_IUPAC_NAME>
(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJSHBYQGQRPVNO-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
246.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  8
13  15  8
14  15  8
14  16  8
16  18  8
17  18  8
6  2  6
3  12  8
3  17  8
8  12  8
8  9  8
9  13  8

$$$$