Mrv0541 05061307152D          

 23 25  0  0  0  0            999 V2000
    1.6005    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    4.8606    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
    2.4209    4.1932    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
    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
    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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027819

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
HVTLBEUPVKSBIB-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.81023326034172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.182407015999999

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.184334491680197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208345584521698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978978933592712

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-hydroxy-5-isopropyl-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-Thujanediol 4-O-beta-D-Glucopyranoside

> <CAS>
240495-81-2

$$$$