Mrv1533007131513502D
12 11 0 0 0 0 999 V2000
0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 4 1 0 0 0 0
11 8 1 0 0 0 0
12 5 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
12 9 1 0 0 0 0
M RAD 1 10 2
M END
> <DATABASE_ID>
HMDB0303263
> <DATABASE_NAME>
hmdb
> <SMILES>
C[Si](O[Si](C)(C)C)O[Si](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3
> <INCHI_KEY>
SWGZAKPJNWCPRY-UHFFFAOYSA-N
> <FORMULA>
C7H21O2Si3
> <MOLECULAR_WEIGHT>
221.498
> <EXACT_MASS>
221.084934521
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
22.63162629152238
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
> <ALOGPS_LOGP>
3.27
> <JCHEM_LOGP>
3.0706999999999995
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7252448945439594
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
43.3267
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
> <JCHEM_VEBER_RULE>
1
$$$$