Mrv1652306031606542D          

 26 27  0  0  0  0            999 V2000
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5329    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043441

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(C)(C)OB1OC(C)CC(C)(C)O1)OB1OC(C)CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H36B2O6/c1-13-10-16(4,5)24-19(21-13)22-14(2)11-17(6,7)25-20-23-15(3)12-18(8,9)26-20/h13-15H,10-12H2,1-9H3

> <INCHI_KEY>
QXMQBCRKITYLGR-UHFFFAOYSA-N

> <FORMULA>
C18H36B2O6

> <MOLECULAR_WEIGHT>
370.1

> <EXACT_MASS>
370.269799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43489882371009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6-trimethyl-2-({4-methyl-4-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]pentan-2-yl}oxy)-1,3,2-dioxaborinane

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.6863

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337736045026661

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
91.398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6-trimethyl-2-({4-methyl-4-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]pentan-2-yl}oxy)-1,3,2-dioxaborinane

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2′-[(1,1,3-trimethylpropane-1,3-diyl)bis(oxy)]bis[4,4,6-trimethyl-1,3,2-dioxa- borinane]

> <CAS>
100-89-0

$$$$