Mrv1652306222023512D          

 23 24  0  0  0  0            999 V2000
    3.7291   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -3.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005214

> <DATABASE_NAME>
CDB

> <SMILES>
[H]\C(=C(\[H])C1(O)C2(C)COC1(C)CC(O)C2)\C(\C)=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-

> <INCHI_KEY>
XIVFQYWMMJWUCD-IGTFLHFFSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.3322

> <EXACT_MASS>
282.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79493005551389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.5024939413333337

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.891974587545853

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.566584044161994

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7397165799455063

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
75.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005214

> <GENERIC_NAME>
Dihydrophaseic acid

$$$$