Mrv0541 05061307152D          

 24 26  0  0  0  0            999 V2000
    2.0854    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    2.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    4.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027820

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3

> <INCHI_KEY>
XCEFCWBOZHJCAP-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51169196455832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylbicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.497614241

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170102967358918

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20663064996407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.924158174141266

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
81.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylbicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside

> <CAS>
240495-80-1

$$$$