Mrv0541 05061307502D          

 15 17  0  0  0  0            999 V2000
    3.4884    2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    3.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    3.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028518

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=COC(O)C2C1=CC(O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2

> <INCHI_KEY>
OHFUJVGMWXATSG-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.091284326933597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.9510999933333328

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49042507092599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936852460722658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7861103224134682

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
50.2464

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Valtrate

> <CAS>
18296-44-1

$$$$