Mrv1652305142121362D
20 21 0 0 0 0 999 V2000
-2.3662 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 2.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 2.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 2.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
12 10 2 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
17 13 2 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 6 1 0 0 0 0
20 7 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0001365
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=C)CCC1C(O)C(O)C2=C(C(O)CCOC2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8(2)3-4-9-13(17)12-10(15(19)14(9)18)7-20-6-5-11(12)16/h9,11,14-16,18-19H,1,3-7H2,2H3
> <INCHI_KEY>
CDEROYTUDZRONJ-UHFFFAOYSA-N
> <FORMULA>
C15H22O5
> <MOLECULAR_WEIGHT>
282.336
> <EXACT_MASS>
282.146723808
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
29.983575361528004
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,8,9-trihydroxy-7-(3-methylbut-3-en-1-yl)-1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-6-one
> <ALOGPS_LOGP>
-0.57
> <JCHEM_LOGP>
-0.17902608399999942
> <ALOGPS_LOGS>
-1.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.177781763733101
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.163492567994012
> <JCHEM_PKA_STRONGEST_BASIC>
-3.103037194318195
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
74.2736
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.81e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,8,9-trihydroxy-7-(3-methylbut-3-en-1-yl)-3,4,5,7,8,9-hexahydro-1H-2-benzoxepin-6-one
> <JCHEM_VEBER_RULE>
0
$$$$