Mrv1533004251513402D
20 22 0 0 0 0 999 V2000
0.1578 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 -1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -1.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 -0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -1.5262 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 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
9 17 1 0 0 0 0
17 18 2 0 0 0 0
6 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
3 20 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005455
> <DATABASE_NAME>
MIME
> <SMILES>
COC1(C)CC2=CC=C3C(=O)C(OC3=C2CO1)=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-9(2)14-13(17)11-6-5-10-7-16(3,18-4)19-8-12(10)15(11)20-14/h5-6H,7-8H2,1-4H3
> <INCHI_KEY>
NGRZDIKBJVTCRQ-UHFFFAOYSA-N
> <FORMULA>
C16H18O4
> <MOLECULAR_WEIGHT>
274.316
> <EXACT_MASS>
274.12050906
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
30.202579417415297
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-methoxy-11-methyl-4-(propan-2-ylidene)-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one
> <ALOGPS_LOGP>
1.88
> <JCHEM_LOGP>
2.443060679666667
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.023143016984375
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
77.02329999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-methoxy-11-methyl-4-(propan-2-ylidene)-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-5-one
> <JCHEM_VEBER_RULE>
0
$$$$