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Molecule
Levistolide A
CAS: 88182-33-6 · C24H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88182-33-6
- Molecular Formula
- C24H28O4
- Molecular Mass
- 380.48 g/mol
Identifiers
CAS Registry Number
88182-33-6
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 Key
UBBRXVRQZJSDAK-ZJHGLIIDSA-N
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
Names and Synonyms
- Levistolide A Common Name
- 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)- Synonym
- 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)]- Synonym
- (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 Synonym
- Diligustilide Synonym
- (Z,Z)-Diligustilide Synonym
- Levistolide A Synonym
- Z,Z′-6,6′,7,3′a-Diligustilide Synonym
- Levistolid A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.48 g/mol | CAS Common Chemistry |
| 380.4840000000002 g/mol | RDKit | |
| 380.484 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 |
| 52.6 Ų | RDKit | |
| LogP | 5.127200000000005 | RDKit |
| 5.1272 | RDKit | |
| 5.19 | chempirical lib | |
| Molar Refractivity | 104.64600000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 380.198759376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 380.48 g/mol. Edit any field — others recompute live.
