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Molecule
Paeonolide
CAS: 72520-92-4 · C20H28O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72520-92-4
- Molecular Formula
- C20H28O12
- Molecular Mass
- 460.43 g/mol
Identifiers
CAS Registry Number
72520-92-4
SMILES
COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChI Key
IDZZECHGWAZTIB-NYBIBFQCSA-N
InChI
InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1
Names and Synonyms
- Paeonolide Synonym
- Ethanone, 1-[2-[(6-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)oxy]-4-methoxyphenyl]- Synonym
- Glucopyranoside, 2-acetyl-5-methoxyphenyl O-α-L-arabinosyl-, β-D- Synonym
- 1-[2-[(6-O-α-L-Arabinopyranosyl-β-D-glucopyranosyl)oxy]-4-methoxyphenyl]ethanone Synonym
- Paeonolide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.43 g/mol | CAS Common Chemistry |
| 460.4320000000001 g/mol | RDKit | |
| 460.432 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDZZECHGWAZTIB-NYBIBFQCSA-N | CAS Common Chemistry |
| Name | Paeonolide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 184.6 Ų | RDKit |
| LogP | -2.4601999999999977 | RDKit |
| -2.4602 | RDKit | |
| Molar Refractivity | 104.02030000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 460.15807633599985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 460.43 g/mol. Edit any field — others recompute live.
