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Linderalactone
CAS: 728-61-0 | C15H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
728-61-0
Molecular Formula:
C15H16O3
Molecular Mass:
244.29 g/mol
Names and Synonyms:
Linderalactone
6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-
Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6α-hydroxy-, γ-lactone, (E)-(+)-
Linderalactone
6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-
(4R,10E)-4,8,9,12-Tetrahydro-3,11-dimethyl-6H-4,7-methenofuro[3,2-c]oxacycloundecin-6-one
Identifiers:
SMILES:
C/C1=CCCC2=C[C@@H](OC2=O)c2c(C)coc2C1
InChI:
InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1
Key Properties
Melting Point
136-138 °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 | 244.29 g/mol | CAS Common Chemistry |
| 244.28999999999996 g/mol | RDKit | |
| 244.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C=C1CCC=C(C)CC=3OC=C(C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWCKQMHMTSRRAA-QGQQYVBWSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | Linderalactone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 3.3949200000000017 | RDKit |
| Molar Refractivity | 67.05600000000003 | RDKit |
