Mrv0541 05061312142D          

 18 20  0  0  0  0            999 V2000
   -0.4417    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034045

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3

> <INCHI_KEY>
LMSPQIDVRZANSJ-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.11600504749766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.1532772373333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1001597530725076

> <JCHEM_POLAR_SURFACE_AREA>
35.510000000000005

> <JCHEM_REFRACTIVITY>
68.56820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ipomeabisfuran

> <CAS>
92541-62-3

$$$$