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Molecule
(1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CAS: 57605-80-8 · C20H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57605-80-8
- Molecular Formula
- C20H34O2
- Molecular Mass
- 306.49 g/mol
Identifiers
CAS Registry Number
57605-80-8
SMILES
C/C1=C/[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChI Key
RIVKDDXPCFBMOV-WITOTENYSA-N
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
Names and Synonyms
- (1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol Systematic Name
- 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, [1S-(1R*,3S*,4E,8E,12R*,13E)]- Synonym
- 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, (1S,3R,4E,8E,12S,13E)- Synonym
- 4,8,13-Cyclotetradecatriene-1,3-diol, 12-isopropyl-1,5,9-trimethyl- Synonym
- (1S,3R,4E,8E,12S,13E)-1,5,9-Trimethyl-12-(1-methylethyl)-4,8,13-cyclotetradecatriene-1,3-diol Synonym
- α-Duva-4,8,13-triene-1,3-diol Synonym
- (1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol Synonym
- α-Cembrenediol Synonym
- (+)-α-Cembra-2,7,11-triene-4,6-diol Synonym
- α-CBD Synonym
- (1S,2E,4S,7E,11E)-2,7,11-Cembratriene-4,6-diol Synonym
- 2,7,11-Cembratriene-4,6-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.49 g/mol | CAS Common Chemistry |
| 306.49000000000007 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 |
| 4.7834 | RDKit | |
| Molar Refractivity | 94.69760000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 306.255880328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 306.49 g/mol. Edit any field — others recompute live.
