Mrv1652305152101332D
30 32 0 0 0 0 999 V2000
-6.2116 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 3.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 4.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 3.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 0.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -0.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 5 2 0 0 0 0
11 9 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 10 1 0 0 0 0
16 12 2 0 0 0 0
17 14 1 0 0 0 0
17 15 2 0 0 0 0
18 13 1 0 0 0 0
19 11 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 17 1 0 0 0 0
22 20 1 0 0 0 0
23 3 1 0 0 0 0
23 18 1 0 0 0 0
23 21 1 0 0 0 0
24 19 2 0 0 0 0
25 21 2 0 0 0 0
26 22 2 0 0 0 0
27 14 1 0 0 0 0
27 16 1 0 0 0 0
28 22 1 0 0 0 0
28 23 1 0 0 0 0
29 5 1 0 0 0 0
30 10 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006274
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\[H])C1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C1C2)C(=O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3/b10-5+
> <INCHI_KEY>
AQTJNEHGKRUSLT-BJMVGYQFSA-N
> <FORMULA>
C23H30O5
> <MOLECULAR_WEIGHT>
386.488
> <EXACT_MASS>
386.209324066
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
43.951406806284055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H,3H,3aH,4H,8H,9H,9aH-furo[3,2-g]isochromene-2,9-dione
> <ALOGPS_LOGP>
4.30
> <JCHEM_LOGP>
4.562301652666665
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.973419023577385
> <JCHEM_PKA_STRONGEST_BASIC>
-4.818593024133393
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
109.69989999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-3H,3aH,4H,8H-furo[3,2-g]isochromene-2,9-dione
> <JCHEM_VEBER_RULE>
0
$$$$