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Molecule
Kirenol
CAS: 52659-56-0 · C20H34O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52659-56-0
- Molecular Formula
- C20H34O4
- Molecular Mass
- 338.49 g/mol
Identifiers
CAS Registry Number
52659-56-0
SMILES
C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
InChI Key
NRYNTARIOIRWAB-JPDRSCFKSA-N
InChI
InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
Names and Synonyms
- Kirenol Synonym
- 1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, (α7R,1R,3S,4aS,4bR,7S,10aS)- Synonym
- 1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, [1R-[1α,3β,4aα,4bβ,7α(R*),10aβ]]- Synonym
- (α7R,1R,3S,4aS,4bR,7S,10aS)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-1,7-phenanthrenedimethanol Synonym
- Kirenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.49 g/mol | CAS Common Chemistry |
| 338.48800000000006 g/mol | RDKit | |
| 338.488 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C1(C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NRYNTARIOIRWAB-JPDRSCFKSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Kirenol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 2.2519 | RDKit |
| Molar Refractivity | 93.27120000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 338.245709568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 338.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H34O4.
