Mrv0541 02241218032D          

 20 21  0  0  0  0            999 V2000
   -1.0737   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028329

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3

> <INCHI_KEY>
SIXFVXJMCGPTRB-UHFFFAOYSA-N

> <FORMULA>
C13H18O7

> <MOLECULAR_WEIGHT>
286.2778

> <EXACT_MASS>
286.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.068742246695084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.7560588646666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19609144571097

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200141753492645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436865826

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
66.6465

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylarbutin

> <CAS>
6032-32-2

$$$$