Mrv0541 02241215442D          

 19 22  0  0  0  0            999 V2000
   -2.0452   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031828

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3

> <INCHI_KEY>
HSKDIWXLQLBLPQ-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.398352322992668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.23500355533333292

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81930532033758

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.210849364956001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0066049800700485

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
69.4404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxytrichodermol

> <CAS>
99624-08-5

$$$$