Mrv0541 02241214382D          

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    2.3112    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4763    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9907    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032269

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3

> <INCHI_KEY>
DHWUVPPRBIJJKS-UHFFFAOYSA-N

> <FORMULA>
C23H26O8

> <MOLECULAR_WEIGHT>
430.4477

> <EXACT_MASS>
430.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.620834587600655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.192781127

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7072502015420414

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
109.83170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sesartemin

> <CAS>
77394-27-5

> <SYNONYMS>
Diasesartemin; Episesartemin A

$$$$