Mrv0541 02241210262D          

 26 30  0  0  0  0            999 V2000
    3.4507    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -0.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023180

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3

> <INCHI_KEY>
VBIRCRCPHNUJAS-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.948187691466856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.362229602333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910746793682316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789055896004362

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
92.42300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthoxylol

> <CAS>
54983-95-8

> <SYNONYMS>
(-)-Piperitol

$$$$