Mrv0541 05061307412D          

 24 26  0  0  0  0            999 V2000
    3.9606   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -1.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -1.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  4  1  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  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
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 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 15  1  0  0  0  0
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 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028326

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1CC2=C(CC(CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O6/c1-3-5-10-8-12-11(15(19)23-16(12)20)6-9(4-2)7-13-14(10)18(22)24-17(13)21/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
NRDWUPPIGBHWAS-UHFFFAOYSA-N

> <FORMULA>
C18H20O6

> <MOLECULAR_WEIGHT>
332.3478

> <EXACT_MASS>
332.125988372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.681118868405036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-ethyl-2-propyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.126911696

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.542864980259631

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
84.12839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-ethyl-2-propyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Byssochlamic acid

> <CAS>
743-51-1

$$$$