3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.6000 1.7918 -0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -2.6234 -1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -1.5382 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 0.1149 -1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 1.1677 0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6575 -0.1638 1.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3939 -0.5509 -0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6868 0.7708 -0.5347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2908 -1.2638 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 2.0742 0.4903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7595 -0.5033 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 1.5144 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 -1.3486 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -0.3444 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.6251 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 0.2139 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 3.4623 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 -1.7788 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 -0.3694 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 1.7639 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 -0.1042 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.6098 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -1.6926 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -2.0839 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 2.2410 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -1.4544 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 0.2380 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 2.2522 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 1.4354 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 -0.8510 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 -1.4861 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 0.1313 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 0.2909 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -1.2973 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 3.4189 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 4.1460 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 3.9012 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 1.4835 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -1.8248 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -2.7284 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -3.1152 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 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 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R,5aR,6S,7R,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
4.2 InChI
InChI=1S/C15H22O4/c1-8-3-11-10(6-19-14(11)18)4-9-5-15(2,7-16)13(17)12(8)9/h8-9,12-13,16-17H,3-7H2,1-2H3/t8-,9-,12-,13+,15-/m1/s1
4.3 InChIKey
XNCROXXXRUTAOE-CRTLLFTMSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C[C@H]3[C@@H]1[C@@H]([C@@](C3)(C)CO)O)COC2=O
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)
