Mrv0541 05061310462D          

 23 25  0  0  0  0            999 V2000
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032317

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3

> <INCHI_KEY>
BMTDVVBLRDGOJT-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45271380371979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[4-methyl-1-(propan-2-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.2728268596666674

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199856460612047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209962183067741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083696521835

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
79.7801

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({1-isopropyl-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside

> <CAS>
359875-79-9

$$$$