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Pseudolaric Acid B
CAS: 82508-31-4 | C23H28O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82508-31-4
Molecular Formula:
C23H28O8
Molecular Mass:
432.47 g/mol
Names and Synonyms:
Pseudolaric Acid B
1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)-
1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-(4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, [3R-[3α(1E,3E),4α,4aα,9aα]]-
1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadienyl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4S,4aS,9aR)-
Pseudolaric acid B
NSC 615488
Pseudolarix acid B
(-)-Pseudolaric acid B
O-Acetylpseudolaric acid C
Identifiers:
SMILES:
COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChI:
InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1
Key Properties
Melting Point
143-144 °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 | 432.47 g/mol | CAS Common Chemistry |
| 432.46900000000034 g/mol | RDKit | |
| 432.1784178559999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CC=CC1(OC(=O)C23CC=C(C(=O)OC)CCC3(OC(=O)C)C1CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDGOFNMYZYBUDT-YDRCMHEVSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Pseudolaric acid B | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.20000000000002 Ų | RDKit |
| LogP | 2.8706000000000014 | RDKit |
| Molar Refractivity | 108.63380000000005 | RDKit |
