Mrv0541 02241221392D          

 18 19  0  0  1  0            999 V2000
   -0.3984   -3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6284   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
  6 17  1  1  0  0  0
  7 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026381

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@@H](C)CC(=O)[C@]1([H])C(=CO[C@H]2O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1

> <INCHI_KEY>
ICLHTGIHDLYEDX-PPZZJSARSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.2259

> <EXACT_MASS>
226.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.403456825274418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.3192044350000003

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406084036192475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272496086225559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0771630800532614

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
54.1359

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Verbenalol

> <CAS>
479-48-1

$$$$