Mrv0541 02241216382D          

 18 21  0  0  0  0            999 V2000
   -3.4179   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2745   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029891

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CCC23COC4OCC(=CCC12)C34

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10-13,16H,4-8H2,1-2H3

> <INCHI_KEY>
DJJQAEJJUDCQHY-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33178006987895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-en-4-ol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.4161878606666662

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55406358763408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8065970361520728

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
68.5305

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-en-4-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3beta-Dihydroxymarasmene

> <CAS>
124869-08-5

$$$$