Mrv1572004251606112D          

 34 36  0  0  0  0            999 V2000
    1.3666    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1288    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5782    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    4.1793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6044    3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009489

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2=C(OP(F)OC3=C1C=C(C=C3C(C)(C)C)C(C)(C)C)C(=CC(=C2)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44FO2P/c1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)32-34(31)33-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13/h14-18H,1-13H3

> <INCHI_KEY>
MYMKXVFDVQUQLG-UHFFFAOYSA-N

> <FORMULA>
C30H44FO2P

> <MOLECULAR_WEIGHT>
486.652

> <EXACT_MASS>
486.306295818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20343126303553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0³,⁸]hexadeca-1(12),3(8),4,6,13,15-hexaene

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
11.293499999999998

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.6159800181345

> <JCHEM_PKA_STRONGEST_BASIC>
0.4969646439967075

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
144.87769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0³,⁸]hexadeca-1(12),3(8),4,6,13,15-hexaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-

> <CAS>
118337-09-0

$$$$