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Molecule
Steviol
CAS: 471-80-7 · C20H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 471-80-7
- Molecular Formula
- C20H30O3
- Molecular Mass
- 318.46 g/mol
Identifiers
CAS Registry Number
471-80-7
SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3
InChI Key
QFVOYBUQQBFCRH-VQSWZGCSSA-N
InChI
InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1
Names and Synonyms
- Steviol Synonym
- Kaur-16-en-18-oic acid, 13-hydroxy-, (4α)- Synonym
- Kaur-16-en-18-oic acid, 13-hydroxy- Synonym
- Steviol Synonym
- (4α)-13-Hydroxykaur-16-en-18-oic acid Synonym
- Hydroxydehydrostevic acid Synonym
- 13-Hydroxykaurenoic acid Synonym
- (-)-Steviol Synonym
- NSC 226902 Synonym
- Ent-13-hydroxykauran-16-en-19-oic acid Synonym
- 13-O-Glucosylsteviol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.46 g/mol | CAS Common Chemistry |
| 318.4570000000001 g/mol | RDKit | |
| 318.457 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Steviol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(O)(CCC32)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFVOYBUQQBFCRH-VQSWZGCSSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | (-)-Steviol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.155000000000003 | RDKit |
| 4.155 | RDKit | |
| Molar Refractivity | 88.90560000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
