Mrv0541 02241218412D          

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   -0.1195   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3082    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7376   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034179

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(C)=O)C1(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3

> <INCHI_KEY>
HHVCVAIASNFMBE-UHFFFAOYSA-N

> <FORMULA>
C22H31ClO8

> <MOLECULAR_WEIGHT>
458.93

> <EXACT_MASS>
458.170745675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22315393420652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4294117379999998

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.581411082345824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.856690619587833

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
111.81499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Valechlorin

> <CAS>
51771-49-4

$$$$