Mrv0541 05061308242D          

 30 32  0  0  0  0            999 V2000
    3.7233   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -5.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -3.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -4.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229   -5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8065   -3.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 13  1  1  0  0  0  0
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 20  2  1  0  0  0  0
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 27  5  1  0  0  0  0
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 29 19  1  0  0  0  0
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 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029278

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=O)OC(\C=C/C=C/C=C\C2(C)OC3(C)C(O)OC(C)(C3O)C2O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-13-14(28-16(23)12-15(13)27-5)10-8-6-7-9-11-20(2)17(24)21(3)18(25)22(4,30-20)19(26)29-21/h6-12,17-19,24-26H,1-5H3/b7-6+,10-8-,11-9-

> <INCHI_KEY>
IQOXOOYMXWDCEG-LXKJUNEMSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.4529

> <EXACT_MASS>
420.178417872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80446936565753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-5-methyl-6-[(1Z,3E,5Z)-6-{4,7,8-trihydroxy-1,3,5-trimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl}hexa-1,3,5-trien-1-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.0892458619999994

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.512605617292628

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13773353532165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7679232050758396

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
113.07639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5-methyl-6-[(1Z,3E,5Z)-6-{4,7,8-trihydroxy-1,3,5-trimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl}hexa-1,3,5-trien-1-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citreoviridinol A1

> <CAS>
94161-12-3

> <SYNONYMS>
Citreoviridinol A2

$$$$