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(+)-Columbianetin
CAS: 3804-70-4 | C14H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3804-70-4
Molecular Formula:
C14H14O4
Molecular Mass:
246.26 g/mol
Names and Synonyms:
(+)-Columbianetin
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (8S)-
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)-
Columbianetin
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
(8S)-8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
(+)-Columbianetin
(8S)-8-(2-Hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Identifiers:
SMILES:
CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChI:
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
Key Properties
Melting Point
143-145 °C @ Solvent: Ethyl acetate, Hexane
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 | 246.26 g/mol | CAS Common Chemistry |
| 246.26199999999997 g/mol | RDKit | |
| 246.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YRAQEMCYCSSHJG-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | (+)-Columbianetin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 1.8674 | RDKit |
| Molar Refractivity | 66.90180000000002 | RDKit |
