Mrv1572004221603022D          

 12 16  0  0  0  0            999 V2000
    4.2808   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016286

> <DATABASE_NAME>
chemdb

> <SMILES>
C1C2OC2C2C3CC(C4OC34)C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2

> <INCHI_KEY>
BQQUFAMSJAKLNB-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.833298575625925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-dioxapentacyclo[6.3.1.0²,⁷.0³,⁵.0⁹,¹¹]dodecane

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.5220606366666671

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.904780428333265

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
41.006800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclopentadiene dioxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dicyclopentadiene dioxide

> <CAS>
81-21-0

$$$$