442424
  -OEChem-05122417452D

 30 31  0     1  0  0  0  0  0999 V2000
    2.0000   -0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6783    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -3.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  6  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAACAAADQCwgAMCCAAABgCIAiDSCAAACAAgIAAACAEAAEgQFBIAIQAAUAAEwAAIMIPIbAgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-1-hydroxy-7-(hydroxymethyl)-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,4aS,7aS)-7-(hydroxymethyl)-1-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aS,7aS)-1-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZKVWQKMDGGDSV-BCMRRPTOSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
226.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=COC(C2C1CC=C2CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  2  6
6  17  6
7  18  6

$$$$