Mrv1652305152110282D
24 26 0 0 1 0 999 V2000
5.0238 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 3.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 3.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6316 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 1.2600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2136 2.8520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2701 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 2.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5186 4.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 2.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 3.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 3.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 1.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 2.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 5 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
13 8 2 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 6 1 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
11 15 1 6 0 0 0
16 7 1 1 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
16 13 1 0 0 0 0
9 17 1 1 0 0 0
18 10 2 0 0 0 0
12 19 1 1 0 0 0
20 15 1 0 0 0 0
21 13 1 0 0 0 0
21 14 1 0 0 0 0
9 22 1 6 0 0 0
11 23 1 1 0 0 0
12 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018243
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C[C@@]11C2=C(C[C@]([H])(O)[C@]1([H])O)C(=O)CC(C)(C)O2)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3/t9-,11-,12-,16+/m0/s1
> <INCHI_KEY>
UBYATBJSFPEGMT-KHMNTURCSA-N
> <FORMULA>
C16H24O5
> <MOLECULAR_WEIGHT>
296.363
> <EXACT_MASS>
296.162373873
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
31.560601890810265
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3'R,6S,7R,8R)-6,7-dihydroxy-3'-(2-hydroxypropan-2-yl)-2,2-dimethyl-2,3,4,5,6,7-hexahydrospiro[1-benzopyran-8,1'-cyclopropane]-4-one
> <ALOGPS_LOGP>
0.36
> <JCHEM_LOGP>
-0.4092847886666683
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.749880765880167
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.465113374320762
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856699609123154
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
77.6695
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3'R,6S,7R,8R)-6,7-dihydroxy-3'-(2-hydroxypropan-2-yl)-2,2-dimethyl-3,5,6,7-tetrahydrospiro[1-benzopyran-8,1'-cyclopropane]-4-one
> <JCHEM_VEBER_RULE>
0
$$$$