Mrv0541 02241209262D          

 26 27  0  0  0  0            999 V2000
    3.5679    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7163    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9977    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033938

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC(OC=O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-14(4-8-18(25-13-21)20(2,3)23)10-11-24-16-7-5-15-6-9-19(22)26-17(15)12-16/h5-7,9-10,12-13,18,23H,4,8,11H2,1-3H3/b14-10+

> <INCHI_KEY>
DDOGXGOJGIHGOH-GXDHUFHOSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74751191940662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl formate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.8986366060000006

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.302768364721615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.103769117270766

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
97.94120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl formate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-6'-O-Formylmarmin

> <CAS>
144398-51-6

$$$$