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Molecule
(-)-Dehydrocostus Lactone
CAS: 477-43-0 · C15H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477-43-0
- Molecular Formula
- C15H18O2
- Molecular Mass
- 230.31 g/mol
Identifiers
CAS Registry Number
477-43-0
SMILES
C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChI Key
NETSQGRTUNRXEO-XUXIUFHCSA-N
InChI
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
Names and Synonyms
- (-)-Dehydrocostus Lactone Synonym
- Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS,6aR,9aR,9bS)- Synonym
- Costus lactone, dehydro- Synonym
- Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6α-hydroxy-, γ-lactone Synonym
- Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, [3aS-(3aα,6aα,9aα,9bβ)]- Synonym
- (3aS,6aR,9aR,9bS)-Decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one Synonym
- Dehydrocostus lactone Synonym
- Epiligulyl oxide Synonym
- (-)-Dehydrocostus lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.307 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C(C1=C)CCC(=C)C3CCC(=C)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NETSQGRTUNRXEO-XUXIUFHCSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | (-)-Dehydrocostus lactone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0166000000000013 | RDKit |
| 3.0166 | RDKit | |
| Molar Refractivity | 66.23800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 230.130679816 g/mol | RDKit |
| Boiling Point | 140-143 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18O2.
