Mrv0541 02241208412D          

 20 22  0  0  0  0            999 V2000
    1.1672    0.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -0.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030620

> <DATABASE_NAME>
chemdb

> <SMILES>
COC12CC3CCCC(C)C3(C)C(O)C1=C(C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3

> <INCHI_KEY>
UTOHVMLCPJSXEB-UHFFFAOYSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.364088249495428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.8318207570000014

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90979610753537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2756551825640283

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.8392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-9a-methoxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6b-Hydroxy-8b-methoxy-7(11)-eremophilen-12,8-olide

> <CAS>
58848-45-6

> <SYNONYMS>
6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide

$$$$