Mrv1652305142122402D
27 29 0 0 1 0 999 V2000
-4.0434 -5.5105 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
-3.3289 -5.9230 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
-0.4711 -5.9230 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
0.2434 -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
-2.6145 -5.5105 0.0000 C 0 0 1 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
-2.6145 -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
-2.6145 -6.3355 0.0000 H 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
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 4 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 1 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 10 1 0 0 0 0
18 11 1 0 0 0 0
12 19 1 1 0 0 0
20 16 2 0 0 0 0
21 14 1 0 0 0 0
21 16 1 0 0 0 0
22 13 1 0 0 0 0
18 22 1 1 0 0 0
23 15 1 0 0 0 0
23 18 1 0 0 0 0
12 24 1 1 0 0 0
13 25 1 6 0 0 0
14 26 1 1 0 0 0
15 27 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0002174
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CC)CCCC[C@]1([H])CC[C@@]2(C[C@]3([H])OC(=O)C(C)(C)[C@]3([H])O2)O1
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-4-12(19)7-5-6-8-13-9-10-18(22-13)11-14-15(23-18)17(2,3)16(20)21-14/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15+,18+/m0/s1
> <INCHI_KEY>
BJYDMDQYCGNRKX-CGSPGFDNSA-N
> <FORMULA>
C18H30O5
> <MOLECULAR_WEIGHT>
326.433
> <EXACT_MASS>
326.209324066
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
36.65020498601788
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3aS,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-6,6-dimethyl-tetrahydro-3H-spiro[furo[3,2-b]furan-2,2'-oxolane]-5-one
> <ALOGPS_LOGP>
2.83
> <JCHEM_LOGP>
3.596755240666667
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25121913255262
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3758364995558026
> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001
> <JCHEM_REFRACTIVITY>
84.6527
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-6,6-dimethyl-dihydro-3H-spiro[furo[3,2-b]furan-2,2'-oxolane]-5-one
> <JCHEM_VEBER_RULE>
0
$$$$