Mrv0541 02241209102D          

 22 25  0  0  0  0            999 V2000
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   -2.3107   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9898    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023272

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C1OCC2C1COC2C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2

> <INCHI_KEY>
AYMLHOROIXAYPH-UHFFFAOYSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.3331

> <EXACT_MASS>
298.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77265531987755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.593102078666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.773196752992696

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.171136761664751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8805313577254563

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
82.17380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Ligballinol

> <CAS>
55332-75-7

> <SYNONYMS>
(-)-Ligballinol

$$$$