Mrv0541 02241210042D          

 19 20  0  0  0  0            999 V2000
   -1.8369   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028033

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+

> <INCHI_KEY>
XQVRVLVORPSYNU-NTUHNPAUSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19364863821905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.4878842780000006

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670219656577612

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
72.80690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7Z-Mycosinyl acetate

> <CAS>
17089-08-6

> <SYNONYMS>
7E-Mycosinyl acetate

$$$$