Mrv0541 02241209162D          

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   -3.7121   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1646   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027724

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1

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

> <INCHI_KEY>
KBIHHHDCLJQNHG-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.4275

> <EXACT_MASS>
374.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15195695184838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.7486284886666654

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006579848624868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207278120219039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017532855228639

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.4137

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fragransin C1

> <CAS>
112572-57-3

> <SYNONYMS>
Fragransin C2; Fragransin C3a; Fragransin C3b

$$$$