Mrv0541 05061307302D          

 29 32  0  0  0  0            999 V2000
    3.0084   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    4.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    2.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    4.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028126

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3

> <INCHI_KEY>
HXNFGNDKYRUBRV-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.4376

> <EXACT_MASS>
402.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17241951574682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.684008368999998

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70810382716643

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.111067399384574

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610933114117231

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
104.76379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one

> <CAS>
30390-08-0

$$$$