Mrv1572004191602472D          

 17 16  0  0  0  0            999 V2000
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009749

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(CO)(CO)COCC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

> <INCHI_KEY>
TXBCBTDQIULDIA-UHFFFAOYSA-N

> <FORMULA>
C10H22O7

> <MOLECULAR_WEIGHT>
254.279

> <EXACT_MASS>
254.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9344673472176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl}-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-4.3154694529999995

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.53646618313077

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.120991627349593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842914905279482

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
59.945299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipentaerythritol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dipentaerythritol

> <CAS>
126-58-9

> <SYNONYMS>
2,2,2',2'-tetrakis(hydroxymethyl)-3,3'-oxydipropan-1-ol; 2-{[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl}-2-(hydroxymethyl)propane-1,3-diol; Fatty acids, C5-10, esters with dipentaerythritol

$$$$