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(1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CAS: 57605-80-8 | C20H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57605-80-8
Molecular Formula:
C20H34O2
Molecular Mass:
306.49 g/mol
Names and Synonyms:
(1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, [1S-(1R*,3S*,4E,8E,12R*,13E)]-
4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, (1S,3R,4E,8E,12S,13E)-
4,8,13-Cyclotetradecatriene-1,3-diol, 12-isopropyl-1,5,9-trimethyl-
(1S,3R,4E,8E,12S,13E)-1,5,9-Trimethyl-12-(1-methylethyl)-4,8,13-cyclotetradecatriene-1,3-diol
α-Duva-4,8,13-triene-1,3-diol
(1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol
α-Cembrenediol
(+)-α-Cembra-2,7,11-triene-4,6-diol
α-CBD
(1S,2E,4S,7E,11E)-2,7,11-Cembratriene-4,6-diol
2,7,11-Cembratriene-4,6-diol
Identifiers:
SMILES:
C/C1=C/[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChI:
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,19+,20-/m1/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 | 306.49 g/mol | CAS Common Chemistry |
| 306.49000000000007 g/mol | RDKit | |
| 306.255880328 g/mol | RDKit | |
| Canonical SMILES | OC1C=C(C)CCC=C(C)CCC(C=CC(O)(C)C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,19+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RIVKDDXPCFBMOV-WITOTENYSA-N | CAS Common Chemistry |
| Name | (1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.783400000000005 | RDKit |
| Molar Refractivity | 94.69760000000005 | RDKit |
