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(1Ar,2E,4Ar,6S,7S,7Ar,8R,11As)-1,1A,4A,5,6,7,7A,8,9,10,11,11A-Dodecahydro-4A,7,8-Trihydroxy-1,1,3,6-Tetramethyl-9-Methylene-4H-Cyclopenta[A]Cyclopropa[F]Cycloundecen-4-One
CAS: 34420-19-4 | C20H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34420-19-4
Molecular Formula:
C20H30O4
Molecular Mass:
334.46 g/mol
Names and Synonyms:
(1Ar,2E,4Ar,6S,7S,7Ar,8R,11As)-1,1A,4A,5,6,7,7A,8,9,10,11,11A-Dodecahydro-4A,7,8-Trihydroxy-1,1,3,6-Tetramethyl-9-Methylene-4H-Cyclopenta[A]Cyclopropa[F]Cycloundecen-4-One
4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-
4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-, [1aR-(1aR*,2E,4aR*,6S*,7S*,7aR*,8R*,11aS*)]-
(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-Dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-4H-cyclopenta[a]cyclopropa[f]cycloundecen-4-one
Lathyrol
Identifiers:
SMILES:
C=C1CC[C@H]2[C@@H](/C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C
InChI:
InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16-,17-,20+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.46 g/mol | CAS Common Chemistry |
| 334.456 g/mol | RDKit | |
| 334.21440944 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=CC2C(CCC(=C)C(O)C3C(O)C(C)CC13O)C2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16-,17-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SDBITTRHSROXCY-SVSKDHLKSA-N | CAS Common Chemistry |
| Name | (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-Dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-4H-cyclopenta[a]cyclopropa[f]cycloundecen-4-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 2.2329 | RDKit |
| Molar Refractivity | 92.13340000000004 | RDKit |
