Mrv1652306031606412D          

 26 27  0  0  0  0            999 V2000
    6.2784    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449   -1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  1  0  0  0  0
 12 11  3  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043202

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(C)OC(C)(C=C)C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10,13H2,2-8H3

> <INCHI_KEY>
RZEIWRMMULENKX-UHFFFAOYSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10333242008026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-yn-1-yl]-2,4,6,6-tetramethyl-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.155116058000001

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172909083035695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.871746310030287

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
102.39429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-yn-1-yl]-2,4,6,6-tetramethyl-7,7a-dihydro-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-[3-(1-ethoxyethoxy)-3-methyl-4-penten-1-ynyl]-2,4,6,6-tetramethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-5-ol

> <CAS>
162691-59-0

$$$$