
 Heptane-1,2,3-triol

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.0489   -0.5193   -0.2060 C   0  0  0  0  0
    1.9842    0.4915    0.4406 C   0  0  0  0  0
    2.9011    1.1393   -0.5968 C   0  0  0  0  0
    3.9220    2.1156    0.0042 C   0  0  0  0  0
    3.3017    3.3412    0.6829 C   0  0  0  0  0
    4.3452    4.3175    1.2537 C   0  0  0  0  0
    5.2524    4.9608    0.1993 C   0  0  0  0  0
    6.1064    5.9007    0.8629 O   0  0  0  0  0
    3.6307    5.3823    1.9150 O   0  0  0  0  0
    2.4719    4.0394   -0.2520 O   0  0  0  0  0
    0.3972   -0.9708    0.5499 H   0  0  0  0  0
    1.6122   -1.3221   -0.6918 H   0  0  0  0  0
    0.4139   -0.0404   -0.9582 H   0  0  0  0  0
    2.5840   -0.0102    1.2074 H   0  0  0  0  0
    1.3776    1.2521    0.9439 H   0  0  0  0  0
    2.2982    1.6528   -1.3555 H   0  0  0  0  0
    3.4555    0.3517   -1.1227 H   0  0  0  0  0
    4.5635    2.4410   -0.8226 H   0  0  0  0  0
    4.5604    1.5832    0.7190 H   0  0  0  0  0
    2.6467    3.0246    1.5022 H   0  0  0  0  0
    4.9523    3.8230    2.0206 H   0  0  0  0  0
    4.6706    5.5184   -0.5413 H   0  0  0  0  0
    5.8818    4.2215   -0.3042 H   0  0  0  0  0
    6.6619    6.3054    0.1724 H   0  0  0  0  0
    4.3206    6.0496    2.1111 H   0  0  0  0  0
    2.1584    4.8274    0.2367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
M  END

>  <Chemical Name>
Heptane-1,2,3-triol

>  <PubChem CID>
444397

>  <Formula>
C7H16O3

>  <Molecular Weight>
148.202000

>  <IUPAC Name>
(2R,3R)-heptane-1,2,3-triol

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(C(CO)O)O

>  <Isomeric SMILES>
CCCC[C@H]([C@@H](CO)O)O

>  <InChI Std. ID>
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

>  <InChI Key>
HXYCHJFUBNTKQR-RNFRBKRXSA-N

