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Pseudolaric Acid A
CAS: 82508-32-5 | C22H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82508-32-5
Molecular Formula:
C22H28O6
Molecular Mass:
388.46 g/mol
Names and Synonyms:
Pseudolaric Acid A
2,4-Pentadienoic acid, 5-[(3R,4S,4aS,9aR)-4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, (2E,4E)-
2,4-Pentadienoic acid, 5-[4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, [3α(2E,4E),4α,4aα,9aα]-(-)-
1H-4,9a-Ethanocyclohepta[c]pyran, 2,4-pentadienoic acid deriv.
(2E,4E)-5-[(3R,4S,4aS,9aR)-4a-(Acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-2,4-pentadienoic acid
Pseudolaric acid A
NSC 615487
Identifiers:
SMILES:
CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(C)C(=O)O)OC3=O
InChI:
InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1
Key Properties
Melting Point
206-207 °C
CAS Common Chemistry
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 | 388.46 g/mol | CAS Common Chemistry |
| 388.46000000000015 g/mol | RDKit | |
| 388.1885886159999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CC=CC1(OC(=O)C23CC=C(C)CCC3(OC(=O)C)C1CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOHMRMDXUXWCDQ-MPVZDDSSSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | Pseudolaric acid A | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.9 Ų | RDKit |
| LogP | 3.717500000000002 | RDKit |
| Molar Refractivity | 102.29180000000007 | RDKit |
