Mrv0541 02241214552D          

 18 21  0  0  0  0            999 V2000
   -1.1803    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026905

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(O)C11CC(CC2)C2(C)COC1(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-12-6-4-10-8-15(12,11(16)5-7-12)14(3)17-9-13(10,2)18-14/h10-11,16H,4-9H2,1-3H3

> <INCHI_KEY>
LKEZYVLTHMLNIH-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.84108090500672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9,12-trimethyl-11,14-dioxatetracyclo[6.4.1.1⁹,¹².0¹,⁵]tetradecan-2-ol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.0965868259999993

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.522161456396901

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0078065789719934

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
67.7749

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9,12-trimethyl-11,14-dioxatetracyclo[6.4.1.1⁹,¹².0¹,⁵]tetradecan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol

> <CAS>
210106-16-4

$$$$