Mrv1572004221603432D          

 18 21  0  0  0  0            999 V2000
    4.0487   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011094

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <INCHI_KEY>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <FORMULA>
C14H20O4

> <MOLECULAR_WEIGHT>
252.31

> <EXACT_MASS>
252.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.367741071095498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{7-oxabicyclo[4.1.0]heptan-3-yl}methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.5504967043333324

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9013728123517013

> <JCHEM_POLAR_SURFACE_AREA>
51.36

> <JCHEM_REFRACTIVITY>
63.40180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester

> <CAS>
2386-87-0

> <SYNONYMS>
7-oxabicyclo[4.1.0]hept-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate; UT-632; {7-oxabicyclo[4.1.0]heptan-3-yl}methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

$$$$