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Columbianadin
CAS: 5058-13-9 | C19H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5058-13-9
Molecular Formula:
C19H20O5
Molecular Mass:
328.36 g/mol
Names and Synonyms:
Columbianadin
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)-
Columbianadin
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)-
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)]-
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, 2-methylcrotonate, (Z)-(S)-
2H-Furo[2,3-h]-1-benzopyran, 2-butenoic acid deriv.
Zosimin
Columbianetin angelic ester
Columbianetin angelate
Columbianedin
Identifiers:
SMILES:
C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
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
Key Properties
Melting Point
118-119 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.36 g/mol | CAS Common Chemistry |
| 328.3640000000001 g/mol | RDKit | |
| 328.1310737399999 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 |
| LogP | 3.384500000000002 | RDKit |
| Molar Refractivity | 90.20600000000006 | RDKit |
