Mrv1572004251603082D
20 22 0 0 0 0 999 V2000
6.1368 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
10 9 1 0 0 0 0
11 2 1 0 0 0 0
12 7 2 0 0 0 0
12 10 1 0 0 0 0
13 8 2 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
15 14 2 0 0 0 0
16 13 1 0 0 0 0
17 3 1 0 0 0 0
17 4 1 0 0 0 0
17 11 1 0 0 0 0
17 14 1 0 0 0 0
18 5 1 0 0 0 0
18 6 1 0 0 0 0
18 11 1 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
20 9 1 0 0 0 0
20 16 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM021444
> <DATABASE_NAME>
chemdb
> <SMILES>
CC1C(C)(C)C2=C(C=C3C(=O)OCC(C)C3=C2)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3
> <INCHI_KEY>
PGMHPYRIXBRRQD-UHFFFAOYSA-N
> <FORMULA>
C18H24O2
> <MOLECULAR_WEIGHT>
272.388
> <EXACT_MASS>
272.177630013
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
31.811066806704247
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,6,6,7,8,8-hexamethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran-1-one
> <ALOGPS_LOGP>
5.38
> <JCHEM_LOGP>
4.650421182666666
> <ALOGPS_LOGS>
-5.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.901690816689887
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
81.34169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,6,6,7,8,8-hexamethyl-3H,4H,7H-indeno[5,6-c]pyran-1-one
> <JCHEM_VEBER_RULE>
1
> <NAME>
Galaxolidone
$$$$