Mrv1652305152100342D
24 27 0 0 1 0 999 V2000
1.8248 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 1.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3511 0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4557 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 0.3456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3592 -0.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7230 -0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 0.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4769 0.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -1.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1223 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 -0.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 1.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 1.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 1.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -1.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
7 3 2 0 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 11 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 8 1 0 0 0 0
14 9 1 0 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
15 11 1 0 0 0 0
15 13 1 6 0 0 0
9 16 1 1 0 0 0
17 10 2 0 0 0 0
18 13 2 0 0 0 0
19 6 1 0 0 0 0
19 12 1 0 0 0 0
20 12 1 0 0 0 0
20 13 1 0 0 0 0
8 21 1 1 0 0 0
9 22 1 6 0 0 0
11 23 1 1 0 0 0
12 24 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004662
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12OCC3=CC[C@]4([H])[C@](C(=O)O1)(C(=O)C[C@@]([H])(O)C4(C)C)[C@@]23[H]
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1
> <INCHI_KEY>
GXDBSAJFXBTPQJ-UGCTXDRPSA-N
> <FORMULA>
C15H18O5
> <MOLECULAR_WEIGHT>
278.304
> <EXACT_MASS>
278.11542368
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.498538272835237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4R,6S,12R,15S)-4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-ene-2,14-dione
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
0.8800432673333327
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.555729754131278
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48070919869885
> <JCHEM_PKA_STRONGEST_BASIC>
-3.00762726172833
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
69.0301
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6S,12R,15S)-4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-ene-2,14-dione
> <JCHEM_VEBER_RULE>
0
$$$$