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Molecule
(-)-Xanthatin
CAS: 26791-73-1 · C15H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26791-73-1
- Molecular Formula
- C15H18O3
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
26791-73-1
SMILES
C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
InChI Key
RBRPTFMVULVGIC-ZTIIIDENSA-N
InChI
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
Names and Synonyms
- (-)-Xanthatin Synonym
- 2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-, (3aR,7S,8aS)- Synonym
- 2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-, [3aR-(3aα,7β,8aβ)]- Synonym
- Xanthatin Synonym
- 3-Cycloheptene-1-acetic acid, 7-hydroxy-5-methyl-α-methylene-4-(3-oxo-1-butenyl)-, γ-lactone Synonym
- 2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-[(1E)-3-oxo-1-butenyl]-, (3aR,7S,8aS)- Synonym
- (3aR,7S,8aS)-3,3a,4,7,8,8a-Hexahydro-7-methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-2H-cyclohepta[b]furan-2-one Synonym
- (-)-Xanthatin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999998 g/mol | RDKit | |
| 246.306 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(C(C=CC(=O)C)=CCC2C1=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RBRPTFMVULVGIC-ZTIIIDENSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | (-)-Xanthatin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.585700000000001 | RDKit |
| 2.5857 | RDKit | |
| Molar Refractivity | 68.81200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 246.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 246.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18O3.
