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(-)-Dehydrocostus Lactone
CAS: 477-43-0 | C15H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
477-43-0
Molecular Formula:
C15H18O2
Molecular Mass:
230.31 g/mol
Names and Synonyms:
(-)-Dehydrocostus Lactone
Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS,6aR,9aR,9bS)-
Costus lactone, dehydro-
Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6α-hydroxy-, γ-lactone
Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, [3aS-(3aα,6aα,9aα,9bβ)]-
(3aS,6aR,9aR,9bS)-Decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one
Dehydrocostus lactone
Epiligulyl oxide
(-)-Dehydrocostus lactone
Identifiers:
SMILES:
C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
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
Key Properties
Boiling Point
140-143 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
61 °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 | 230.31 g/mol | CAS Common Chemistry |
| 230.307 g/mol | RDKit | |
| 230.130679816 g/mol | RDKit | |
| Boiling Point | 140-143 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 66.23800000000003 | RDKit |
