Mrv0541 02241214282D          

 19 22  0  0  0  0            999 V2000
   -0.8696    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  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
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034666

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3CCC1(O)C1C(C=C)C(OC1=O)C2(O)OC3

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3

> <INCHI_KEY>
OZRZMHKATMSFPV-UHFFFAOYSA-N

> <FORMULA>
C14H18O5

> <MOLECULAR_WEIGHT>
266.2897

> <EXACT_MASS>
266.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.107144017711164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.1⁸,¹¹.0⁴,¹²]tridecan-9-one

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.506315969333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.820942645149458

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.659452859644889

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3588904178061787

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
64.4501

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.1⁸,¹¹.0⁴,¹²]tridecan-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sapidolide A

> <CAS>
182191-87-3

$$$$