Mrv0541 05061305592D          

 25 27  0  0  0  0            999 V2000
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    1.4634   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1444    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9604   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7149   -2.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
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 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026539

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-24-20-10-13-4-2-3-5-15(21)12-17(23)14-7-8-16(22)19(11-14)25-18(20)9-6-13/h6-11,17,22-23H,2-5,12H2,1H3

> <INCHI_KEY>
LSAKHXDZRQBYTG-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09163708884336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.5441352803333324

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.370042546580649

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.369657335296312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1327250400248374

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
94.031

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxygaleon

> <CAS>
61576-09-8

$$$$