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Columbianetin Acetate
CAS: 23180-65-6 | C16H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23180-65-6
Molecular Formula:
C16H16O5
Molecular Mass:
288.30 g/mol
Names and Synonyms:
Columbianetin Acetate
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (8S)-
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, acetate
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (S)-
(8S)-8-[1-(Acetyloxy)-1-methylethyl]-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one
Libanoridin
Columbianetin acetate
8(S)-O-Acetyl-8,9-dihydrooroselol
O-Acetylcolumbianetin
Identifiers:
SMILES:
CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChI:
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
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 | 288.30 g/mol | CAS Common Chemistry |
| 288.29900000000004 g/mol | RDKit | |
| 288.099773612 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(OC(=O)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQTTZQQJJBEAIM-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Columbianetin acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.74000000000001 Ų | RDKit |
| LogP | 2.4382 | RDKit |
| Molar Refractivity | 76.44900000000004 | RDKit |
