methyl botryolate
Mrv1652309242002272D
24 25 0 0 0 0 999 V2000
-0.0532 2.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 2.0264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0093 1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 0.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5678 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2169 0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3884 1.4744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1730 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 2.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 1.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2169 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 0.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 2.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3632 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
12 17 1 6 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
6 20 1 1 0 0 0
4 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
7 2 1 0 0 0 0
5 14 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0014237
> <DATABASE_NAME>
MIME
> <SMILES>
COC(=O)[C@H]1[C@H](C)C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(CO)[C@@]12O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-10-7-12(24-11(2)20)14-16(3,4)8-17(5,9-19)18(14,22)13(10)15(21)23-6/h10,12-14,19,22H,7-9H2,1-6H3/t10-,12+,13-,14+,17-,18-/m1/s1
> <INCHI_KEY>
DZXAXKUHDLGMSG-KLUDYHNTSA-N
> <FORMULA>
C18H30O6
> <MOLECULAR_WEIGHT>
342.432
> <EXACT_MASS>
342.204238686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
36.38219781715398
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (3R,3aS,4S,5R,7S,7aR)-7-(acetyloxy)-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-octahydro-1H-indene-4-carboxylate
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
0.9418369219999994
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.137983800177278
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.570987438732057
> <JCHEM_PKA_STRONGEST_BASIC>
-2.786441820697724
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
86.901
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,3aS,4S,5R,7S,7aR)-7-(acetyloxy)-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-hexahydroindene-4-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$