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Molecule
Limonin
CAS: 1180-71-8 · C26H30O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1180-71-8
- Molecular Formula
- C26H30O8
- Molecular Mass
- 470.52 g/mol
Identifiers
CAS Registry Number
1180-71-8
SMILES
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChI Key
KBDSLGBFQAGHBE-MSGMIQHVSA-N
InChI
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
Names and Synonyms
- Limonin Synonym
- 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)- Synonym
- 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furyl)decahydro-2,2,4a,8a-tetramethyl- Synonym
- Limonin Synonym
- Limonoic acid, di-δ-lactone Synonym
- (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-8-(3-Furanyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione Synonym
- Citrolimonin Synonym
- Dictamnolactone Synonym
- Evodin Synonym
- 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, [2aR-(2aα,4aβ,4bR*,5aα,8α,8aα,10aα,10bR*,14aα)]- Synonym
- Obaculactone Synonym
- Limonine Synonym
- 7,16-Dioxo-7,16-dideoxylimondiol Synonym
- Obakulactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.52 g/mol | CAS Common Chemistry |
| 470.51800000000026 g/mol | RDKit | |
| 470.518 g/mol | RDKit | |
| 501.441 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Limonin | CAS Common Chemistry |
| Boiling Point | 67 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBDSLGBFQAGHBE-MSGMIQHVSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | Limonin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.57 Ų | RDKit |
| LogP | 3.1374000000000013 | RDKit |
| 3.1374 | RDKit | |
| Molar Refractivity | 114.15800000000004 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7308 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 470.1940679199999 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 |
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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 = 470.52 g/mol. Edit any field — others recompute live.
