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(+)-Isoalantolactone
CAS: 470-17-7 | C15H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
470-17-7
Molecular Formula:
C15H20O2
Molecular Mass:
232.32 g/mol
Names and Synonyms:
(+)-Isoalantolactone
Naphtho[2,3-b]furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-
Eudesma-4(14),11(13)-dien-12-oic acid, 8β-hydroxy-, γ-lactone
Isoalantolactone
Naphtho[2,3-b]furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, [3aR-(3aα,4aα,8aβ,9aα)]-
(3aR,4aS,8aR,9aR)-Decahydro-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-one
(+)-Isoalantolactone
Isoallantolactone
Isohelenin
5αH-Eudesma-4(15),11(13)-dien-12,8β-olide
NSC 241036
Identifiers:
SMILES:
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
Key Properties
Melting Point
157 °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
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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 | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999992 g/mol | RDKit | |
| 232.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC3(C)CCCC(=C)C3CC2C1=C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVUANYCQTOGILD-QVHKTLOISA-N | CAS Common Chemistry |
| Melting Point | 157 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Isoalantolactone | 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 | 3.2406000000000024 | RDKit |
| Molar Refractivity | 66.33200000000004 | RDKit |
