3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.5716 1.6550 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 1.1864 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -2.8351 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 0.6291 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -3.3637 -0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 1.4928 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4446 -0.6101 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.8032 -0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9324 1.2846 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -0.6523 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 -0.5383 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 0.8007 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 2.7555 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 0.4248 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 -1.5359 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 1.2047 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -1.1481 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 0.2105 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 -2.1642 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 -1.6574 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -0.3343 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 -3.4618 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 0.1355 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 2.1071 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 3.6113 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 0.9064 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -0.9683 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -1.3431 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 2.9189 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 3.4043 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 3.0980 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 0.4231 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 -0.6103 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0471 0.7978 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 2.2564 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 1.4845 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -2.3920 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 -4.5406 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -3.2671 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -3.1085 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3606 1.8118 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2768 1.7807 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 3.9200 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 3.9505 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5668 4.1139 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
4.2 InChI
InChI=1S/C18H20O7/c1-5-23-17(20)13-7-10(19)15-12(24-13)8-11-9(16(15)22-4)6-14(25-11)18(2,3)21/h7-8,14,21H,5-6H2,1-4H3/t14-/m1/s1
4.3 InChIKey
CHXGEXUSMGVBKI-CQSZACIVSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=O)C2=C(C3=C(C=C2O1)O[C@H](C3)C(C)(C)O)OC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
