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Molecule
Columbianetin Acetate
CAS: 23180-65-6 · C16H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23180-65-6
- Molecular Formula
- C16H16O5
- Molecular Mass
- 288.30 g/mol
Identifiers
CAS Registry Number
23180-65-6
SMILES
CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChI Key
IQTTZQQJJBEAIM-ZDUSSCGKSA-N
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
Names and Synonyms
- Columbianetin Acetate Common Name
- 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (8S)- Synonym
- 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, acetate Synonym
- 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (S)- Synonym
- (8S)-8-[1-(Acetyloxy)-1-methylethyl]-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one Synonym
- Libanoridin Synonym
- Columbianetin acetate Synonym
- 8(S)-O-Acetyl-8,9-dihydrooroselol Synonym
- O-Acetylcolumbianetin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.30 g/mol | CAS Common Chemistry |
| 288.29900000000004 g/mol | RDKit | |
| 288.299 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 |
| 65.74 Ų | RDKit | |
| 61.83 Ų | chempirical lib | |
| LogP | 2.4382 | RDKit |
| 2.27 | chempirical lib | |
| Molar Refractivity | 76.44900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 288.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 288.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O5.
