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Molecule
Isosteviol
CAS: 27975-19-5 · C20H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27975-19-5
- Molecular Formula
- C20H30O3
- Molecular Mass
- 318.46 g/mol
Identifiers
CAS Registry Number
27975-19-5
SMILES
C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChI Key
KFVUFODCZDRVSS-XGBBNYNSSA-N
InChI
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
Names and Synonyms
- Isosteviol Common Name
- 17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4α,8β,13β)- Synonym
- 17-Nor-8β,13β-kauran-18-oic acid, 13-methyl-16-oxo- Synonym
- Isosteviol Synonym
- (4α,8β,13β)-13-Methyl-16-oxo-17-norkauran-18-oic acid Synonym
- iso-Steviol Synonym
- Ketoisostevic acid Synonym
- (-)-Isosteviol Synonym
- NSC 231875 Synonym
- 1H-2,10a-Ethanophenanthrene-8-carboxylic acid, dodecahydro-2,4b,8-trimethyl-12-oxo-, (2S,4aR,4bS,8R,8aS,10aR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.46 g/mol | CAS Common Chemistry |
| 318.45700000000005 g/mol | RDKit | |
| 318.457 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C)C1CCC34CC(=O)C(C)(CCC32)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFVUFODCZDRVSS-XGBBNYNSSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | Isosteviol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.443100000000004 | RDKit |
| 4.4431 | RDKit | |
| Molar Refractivity | 87.92980000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 318.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| 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.
External Resources
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MW = 318.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O3.
