Mrv1572004251604272D          

 31 33  0  0  1  0            999 V2000
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   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM007815

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(CO[C@]2([H])C[C@]([H])(C)CC[C@@]2([H])C(C)C)COC([H])(O1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3/t14-,16?,17+,19-,21?/m1/s1

> <INCHI_KEY>
ZOGKSXQLOOQXFG-LTKHDUQWSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64583387487639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-[4-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.690805361000001

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87762159173573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7850398337270463

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
99.779

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL

> <CAS>
180964-47-0

$$$$