Mrv1652305152108072D
25 27 0 0 1 0 999 V2000
-3.3289 -5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 -7.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 -6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 -5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 -5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -6.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -6.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -5.9230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4831 -5.6576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5693 -6.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7888 -5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -6.2006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1855 -4.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -5.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -5.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -6.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -5.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -4.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -7.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
11 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 1 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 13 1 0 0 0 0
16 2 1 0 0 0 0
16 3 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
18 11 2 0 0 0 0
19 15 2 0 0 0 0
20 13 1 0 0 0 0
20 15 1 0 0 0 0
21 12 1 0 0 0 0
17 21 1 1 0 0 0
22 14 1 0 0 0 0
22 17 1 0 0 0 0
12 23 1 6 0 0 0
13 24 1 1 0 0 0
14 25 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015250
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CCC(=O)CCC)CC[C@@]2(C[C@]3([H])OC(=O)C(C)(C)[C@]3([H])O2)O1
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-4-5-11(18)6-7-12-8-9-17(21-12)10-13-14(22-17)16(2,3)15(19)20-13/h12-14H,4-10H2,1-3H3/t12-,13+,14-,17-/m1/s1
> <INCHI_KEY>
VSQDCUDZISJHTP-UMPJEAMMSA-N
> <FORMULA>
C17H26O5
> <MOLECULAR_WEIGHT>
310.39
> <EXACT_MASS>
310.178023937
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
33.748795337316494
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3aS,5'R,6aS)-6,6-dimethyl-5'-(3-oxohexyl)-tetrahydro-3H-spiro[furo[3,2-b]furan-2,2'-oxolane]-5-one
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
3.3596873773333327
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.16545765524206
> <JCHEM_PKA_STRONGEST_BASIC>
-4.069273337301715
> <JCHEM_POLAR_SURFACE_AREA>
61.83
> <JCHEM_REFRACTIVITY>
79.0236
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,5'R,6aS)-6,6-dimethyl-5'-(3-oxohexyl)-dihydro-3H-spiro[furo[3,2-b]furan-2,2'-oxolane]-5-one
> <JCHEM_VEBER_RULE>
0
$$$$