Mrv1652306031608172D          

 29 30  0  0  0  0            999 V2000
    3.5524   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 23 18  2  0  0  0  0
 24  5  1  0  0  0  0
 24 18  1  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26  8  1  0  0  0  0
 26 12  1  0  0  0  0
 27 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 16  1  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044478

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC2OC(C)=NC2C(O1)C(OC(C)=O)C(COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(18(23)24-5)29-17(15)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-17H,7H2,1-5H3

> <INCHI_KEY>
NHGHQTDLCDGYEQ-UHFFFAOYSA-N

> <FORMULA>
C18H23NO10

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.132195945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74946552165227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methyl-4-[1,2,3-tris(acetyloxy)propyl]-3aH,4H,7aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-0.5345397909999998

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.73403736136229

> <JCHEM_PKA_STRONGEST_BASIC>
1.6910040728644922

> <JCHEM_POLAR_SURFACE_AREA>
136.02

> <JCHEM_REFRACTIVITY>
93.3459

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methyl-4-[1,2,3-tris(acetyloxy)propyl]-3aH,4H,7aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl (3aR,4R,7aR)-2-methyl-4-(1S,2R,3-triacetoxypropyl)-3a,7a-dihydro-4H-pyrano[3,4-d]oxazole-6-carboxylate

> <CAS>
78850-37-0

$$$$