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Linderane
CAS: 13476-25-0 | C15H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13476-25-0
Molecular Formula:
C15H16O4
Molecular Mass:
260.29 g/mol
Names and Synonyms:
Linderane
2H-10,1a-(Epoxymethano)oxireno[4,5]cyclodeca[1,2-b]furan-12-one, 3,6,10,10a-tetrahydro-5,9-dimethyl-, (1aS,4E,10S,10aS)-
4βH-Germacra-1(10),7,11-trien-15-oic acid, 4,5β:8,12-diepoxy-6α-hydroxy-, γ-lactone, (E)-
2H-10,1a-(Epoxymethano)oxireno[4,5]cyclodeca[1,2-b]furan-12-one, 3,6,10,10a-tetrahydro-5,9-dimethyl-, [1aS-(1aR*,4E,10R*,10aR*)]-
Linderane
(1aS,4E,10S,10aS)-3,6,10,10a-Tetrahydro-5,9-dimethyl-2H-10,1a-(epoxymethano)oxireno[4,5]cyclodeca[1,2-b]furan-12-one
Identifiers:
SMILES:
C/C1=C/CCC23O[C@@H]2[C@@H](OC3=O)c2c(C)coc2C1
InChI:
InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4-/t12-,13+,15?/m0/s1
Key Properties
Melting Point
190-191 °C (decomp)
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 | 260.29 g/mol | CAS Common Chemistry |
| 260.289 g/mol | RDKit | |
| 260.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C3=C(OC=C3C)CC(=CCCC41OC24)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4-/t12-,13+,15?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBMSVODXFLAQNJ-JELGAPFCSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C (decomp) | CAS Common Chemistry |
| Name | Linderane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.97 Ų | RDKit |
| LogP | 2.6061200000000007 | RDKit |
| Molar Refractivity | 66.57700000000003 | RDKit |
