Mrv2104 06072104192D          

 22 24  0  0  1  0            999 V2000
   15.6085  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9059  -11.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -11.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7425  -12.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1691  -11.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1725  -10.8460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3865  -11.9272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6040  -11.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8934  -12.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3865  -10.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8934  -10.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830  -12.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144  -12.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6040  -10.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1622  -13.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1656  -10.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5833  -12.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241  -12.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3110  -11.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7425  -12.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4564  -11.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971  -12.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7 12  1  0  0  0  0
  7 17  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000143

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1

> <INCHI_KEY>
YARAJYKHRCCDLG-XLNGHYISSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.145313362964681e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07759516611624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.317423118333332

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11312517597911

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
79.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$