Mrv0541 05061306422D
18 18 0 0 0 0 999 V2000
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 4 1 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
9 7 1 0 0 0 0
10 5 1 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 11 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 2 0 0 0 0
17 13 1 0 0 0 0
18 3 1 0 0 0 0
18 12 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM027118
> <DATABASE_NAME>
chemdb
> <SMILES>
COC(=O)C1=CC(CC(O)C(C)(C)O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3
> <INCHI_KEY>
ABFHVQPVDSMGNR-UHFFFAOYSA-N
> <FORMULA>
C13H18O5
> <MOLECULAR_WEIGHT>
254.279
> <EXACT_MASS>
254.115423686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
26.618155513889405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
> <ALOGPS_LOGP>
0.82
> <JCHEM_LOGP>
1.2612856470000002
> <ALOGPS_LOGS>
-2.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.769787559801923
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.651130468107686
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0940531055586433
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
66.6546
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
> <CAS>
117176-70-2
$$$$