Mrv0541 05061311162D
23 26 0 0 0 0 999 V2000
4.2139 3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 2.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 2.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 2.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 0.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 2.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
9 1 1 0 0 0 0
9 4 1 0 0 0 0
10 2 1 0 0 0 0
10 6 2 0 0 0 0
11 5 1 0 0 0 0
11 7 1 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
13 12 1 0 0 0 0
14 6 1 0 0 0 0
15 9 1 0 0 0 0
15 11 2 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 10 1 0 0 0 0
18 13 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 8 1 0 0 0 0
21 14 1 0 0 0 0
22 14 1 0 0 0 0
22 17 1 0 0 0 0
23 16 1 0 0 0 0
23 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019234
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCCC2=C1C1OC(=O)\C(=C/OC3OC(=O)C(C)=C3)C1C2
> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8-
> <INCHI_KEY>
KHSREFIWULNDAB-JYRVWZFOSA-N
> <FORMULA>
C18H20O5
> <MOLECULAR_WEIGHT>
316.3484
> <EXACT_MASS>
316.13107375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.59114712216118
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methyl-5-{[(3Z)-8-methyl-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
3.276609625333333
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.198836742274235
> <JCHEM_PKA_STRONGEST_BASIC>
-4.94057346629833
> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001
> <JCHEM_REFRACTIVITY>
82.87519999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-{[(3Z)-8-methyl-2-oxo-3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019234
> <GENERIC_NAME>
Sorgolactone
$$$$