Mrv0541 05061309302D          

 19 21  0  0  0  0            999 V2000
    2.4001    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -1.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -0.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030639

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(=C)C3CCC(C)(O3)C(O)C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-4-5-10-9(2)14(17)18-12(10)13(16)15(3)7-6-11(8)19-15/h9-13,16H,1,4-7H2,2-3H3

> <INCHI_KEY>
XJRRUWSFQFWDFM-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.184286584457823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1,6-dimethyl-10-methylidene-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradecan-5-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7567604973333326

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.031876566942483

> <JCHEM_PKA_STRONGEST_BASIC>
-3.659657189619357

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
69.1925

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1,6-dimethyl-10-methylidene-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradecan-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1alpha,4alpha,5beta,6alpha,11betaH)-1,4-Epoxy-5-hydroxy-10(14)-germacren-12,6-olide

$$$$