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(-)-Xanthatin
CAS: 26791-73-1 | C15H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26791-73-1
Molecular Formula:
C15H18O3
Molecular Mass:
246.31 g/mol
Names and Synonyms:
(-)-Xanthatin
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)-
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)]-
Xanthatin
3-Cycloheptene-1-acetic acid, 7-hydroxy-5-methyl-α-methylene-4-(3-oxo-1-butenyl)-, γ-lactone
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)-
(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
(-)-Xanthatin
Identifiers:
SMILES:
C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
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
Key Properties
Melting Point
111-112 °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 | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999998 g/mol | RDKit | |
| 246.125594436 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 |
| LogP | 2.585700000000001 | RDKit |
| Molar Refractivity | 68.81200000000003 | RDKit |
