Back to Search
Falcarindiol
CAS: 55297-87-5 | C17H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55297-87-5
Molecular Formula:
C17H24O2
Molecular Mass:
260.38 g/mol
Names and Synonyms:
Falcarindiol
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-
1,9-Heptadecadiene-4,6-diyne-3,8-diol, [S-[R*,R*-(Z)]]-
(3S,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol
Falcarindiol
(+)-Falcarindiol
(3S,8S)-Falcarindiol
Identifiers:
SMILES:
C=C[C@H](O)C#CC#C[C@@H](O)/C=CCCCCCCC
InChI:
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1
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 | 260.38 g/mol | CAS Common Chemistry |
| 260.37699999999995 g/mol | RDKit | |
| 260.177630008 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Falcarindiol | CAS Common Chemistry |
| Canonical SMILES | OC(C#CC#CC(O)C=CCCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWCNQXNAFCBLLV-RCQSYPNMSA-N | CAS Common Chemistry |
| Name | Falcarindiol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.817700000000001 | RDKit |
| Molar Refractivity | 80.27860000000004 | RDKit |
