Mrv0541 02241208072D          

 30 32  0  0  0  0            999 V2000
    2.9929    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6693   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032405

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3

> <INCHI_KEY>
BMKRDVAEOSDNPJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.437

> <EXACT_MASS>
418.162767808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.294129373695455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.8771042423333344

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.22747965779487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0683715355350882

> <JCHEM_POLAR_SURFACE_AREA>
104.43

> <JCHEM_REFRACTIVITY>
107.55589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Byakangelicinn 2'-(3-methylbutanoate)

$$$$