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Molecule
Byakangelicol
CAS: 26091-79-2 · C17H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26091-79-2
- Molecular Formula
- C17H16O6
- Molecular Mass
- 316.31 g/mol
Identifiers
CAS Registry Number
26091-79-2
SMILES
COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12
InChI Key
ORBITTMJKIGFNH-LLVKDONJSA-N
InChI
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
Names and Synonyms
- Byakangelicol Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-4-methoxy- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-epoxy-3-methylbutoxy)-4-methoxy-, (R)-(+)- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3,3-dimethyloxiranyl)methoxy]-4-methoxy-, (R)- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxiranyl]methoxy]-4-methoxy- Synonym
- 9-[[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Biacangelicol Synonym
- Byakangelicol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.31 g/mol | CAS Common Chemistry |
| 316.309 g/mol | RDKit | |
| 347.232 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C(OCC3OC3(C)C)=C4OC=CC4=C(OC)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORBITTMJKIGFNH-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Byakangelicol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.34 Ų | RDKit |
| LogP | 3.104000000000002 | RDKit |
| 3.104 | RDKit | |
| Molar Refractivity | 83.25500000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 316.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 316.31 g/mol. Edit any field — others recompute live.
