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Molecule
Columbianadin
CAS: 5058-13-9 · C19H20O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5058-13-9
- Molecular Formula
- C19H20O5
- Molecular Mass
- 328.36 g/mol
Identifiers
CAS Registry Number
5058-13-9
SMILES
C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChI Key
JRIBPWOXWIRQOQ-GHAIFCDISA-N
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
Names and Synonyms
- Columbianadin Synonym
- 2-Butenoic acid, 2-methyl-, 1-[(8S)-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester, (2Z)- Synonym
- Columbianadin Synonym
- Crotonic acid, 2-methyl-, ester with 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one, (Z)-(S)- Synonym
- 2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl)-1-methylethyl ester, [S-(Z)]- Synonym
- 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, 2-methylcrotonate, (Z)-(S)- Synonym
- 2H-Furo[2,3-h]-1-benzopyran, 2-butenoic acid deriv. Synonym
- Zosimin Synonym
- Columbianetin angelic ester Synonym
- Columbianetin angelate Synonym
- Columbianedin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.36 g/mol | CAS Common Chemistry |
| 328.3640000000001 g/mol | RDKit | |
| 328.364 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(OC(=O)C(=CC)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JRIBPWOXWIRQOQ-GHAIFCDISA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | Columbianadin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.74000000000001 Ų | RDKit |
| 65.74 Ų | RDKit | |
| 61.83 Ų | chempirical lib | |
| LogP | 3.384500000000002 | RDKit |
| 3.3845 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 90.20600000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 328.1310737399999 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 |
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200 ppm
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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 = 328.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20O5.
