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Levistolide A
CAS: 88182-33-6 | C24H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88182-33-6
Molecular Formula:
C24H28O4
Molecular Mass:
380.48 g/mol
Names and Synonyms:
Levistolide A
1H-5,10c-Ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (1Z,5S,5aS,8Z,10bS,10cS)-
1H-5,10c-Ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, [5S-(1Z,5α,5aα,8Z,10bα,10cα)]-
(1Z,5S,5aS,8Z,10bS,10cS)-1,8-Dibutylidene-5,5a,6,7,8,10b-hexahydro-1H-5,10c-ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione
Diligustilide
(Z,Z)-Diligustilide
Levistolide A
Z,Z′-6,6′,7,3′a-Diligustilide
Levistolid A
Identifiers:
SMILES:
CCC/C=C1OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=CCCC)[C@@]4(CC3)[C@@H]21
InChI:
InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1
Key Properties
Melting Point
112-114 °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 | 380.48 g/mol | CAS Common Chemistry |
| 380.4840000000002 g/mol | RDKit | |
| 380.198759376 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CCCC)C23C1=CC(CC2)C4CCC=5C(OC(=O)C5C43)=CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UBBRXVRQZJSDAK-ZJHGLIIDSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | Levistolide A | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 5.127200000000005 | RDKit |
| Molar Refractivity | 104.64600000000004 | RDKit |
