Mrv0541 02241212532D          

 24 26  0  0  0  0            999 V2000
    3.5533    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    2.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2677    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0541    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3237    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  1  0  0  0
 11 14  1  6  0  0  0
  9 15  1  6  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  1  0  0  0  0
  2  7  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026286

> <DATABASE_NAME>
chemdb

> <SMILES>
CCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1

> <INCHI_KEY>
WZOSFKXVOJBVII-UWAKZDDMSA-N

> <FORMULA>
C19H32O5

> <MOLECULAR_WEIGHT>
340.4544

> <EXACT_MASS>
340.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.759191840197545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.9227965060000014

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.812504856277435

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
89.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-alpha-Ethoxydihydrophytuberin

$$$$