Mrv0541 05061307102D          

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   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    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
 11  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027727

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(C(C)O)C1=CC2=C(OC(C2C)C2=CC(OC)=C(O)C=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3

> <INCHI_KEY>
DHRVKFSLKMAPEL-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.4275

> <EXACT_MASS>
374.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46081891184892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0477850363333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.40317606205278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910038691845775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.059856896012197

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.4409

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fragransol A

> <CAS>
114394-19-3

$$$$