Mrv0541 02241210392D          

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   -0.4240   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0039   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027340

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O8/c1-8(18)15(9-3-5-10(22-2)6-4-9)24-16-14(21)13(20)12(19)11(7-17)23-16/h3-6,8,11-21H,7H2,1-2H3

> <INCHI_KEY>
IBLFDTIZHJLTIF-UHFFFAOYSA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.357

> <EXACT_MASS>
344.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.809563735729924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.9363707800000001

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176676468593474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207227075825223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836976308126

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.1317

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-erythro-Anethole glycol 1-glucoside

> <CAS>
217973-33-6

> <SYNONYMS>
(-)-erythro-Anethole glycol 1-glucoside

$$$$