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Molecule
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
Identifiers
CAS Registry Number
728-61-0
SMILES
C/C1=CCCC2=C[C@@H](OC2=O)c2c(C)coc2C1
InChI Key
LWCKQMHMTSRRAA-QGQQYVBWSA-N
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
Names and Synonyms
- Linderalactone Synonym
- 6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)- Synonym
- Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6α-hydroxy-, γ-lactone, (E)-(+)- Synonym
- Linderalactone Synonym
- 6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]- Synonym
- (4R,10E)-4,8,9,12-Tetrahydro-3,11-dimethyl-6H-4,7-methenofuro[3,2-c]oxacycloundecin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.29 g/mol | CAS Common Chemistry |
| 244.28999999999996 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 |
| 3.3949 | RDKit | |
| Molar Refractivity | 67.05600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 244.109944372 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.
External Resources
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MW = 244.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O3.
