Mrv0541 05061311552D          

 27 30  0  0  0  0            999 V2000
   -0.3534    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    2.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033704

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C2C(O)C3OC(=O)C4(CCCC(C)(C)C34)C2=C1OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-11(2)12-10-13-14(17(26-6)16(12)25-5)22-9-7-8-21(3,4)19(22)18(15(13)23)27-20(22)24/h10-11,15,18-19,23H,7-9H2,1-6H3

> <INCHI_KEY>
WLRZIPVGEMNPES-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51617438353749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8701323773333325

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.370357004663202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5116058461603146

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
101.67819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-5-isopropyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,12-Dimethylrosmanol

$$$$