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Molecule
Barlerin
CAS: 57420-46-9 · C19H28O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57420-46-9
- Molecular Formula
- C19H28O12
- Molecular Mass
- 448.42 g/mol
Identifiers
CAS Registry Number
57420-46-9
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)OC(C)=O
InChI Key
ARFRZOLTIRQFCI-NGQYDJQZSA-N
InChI
InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
Names and Synonyms
- Barlerin Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, [1S-(1α,4aα,5α,7α,7aα)]- Synonym
- Barlerin Synonym
- Umbroside Synonym
- 8-O-Acetylshanzhiside methyl ester Synonym
- 8-Acetylshanzhiside methyl ester Synonym
- 8-Acetylshanziside methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.42 g/mol | CAS Common Chemistry |
| 448.4210000000002 g/mol | RDKit | |
| 448.421 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARFRZOLTIRQFCI-NGQYDJQZSA-N | CAS Common Chemistry |
| Name | Barlerin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 181.44 Ų | RDKit |
| LogP | -2.465099999999998 | RDKit |
| -2.4651 | RDKit | |
| Molar Refractivity | 97.59900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 448.1580763359999 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
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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 = 448.42 g/mol. Edit any field — others recompute live.
