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(+)-Heraclenin
CAS: 2880-49-1 | C16H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2880-49-1
Molecular Formula:
C16H14O5
Molecular Mass:
286.28 g/mol
Names and Synonyms:
(+)-Heraclenin
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-epoxy-3-methylbutoxy)-, (R)-(+)-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3,3-dimethyloxiranyl)methoxy]-, (R)-
Heraclenin
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxiranyl]methoxy]-
9-[[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy]-7H-furo[3,2-g][1]benzopyran-7-one
Prangenin
(+)-Heraclenin
Identifiers:
SMILES:
CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12
InChI:
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
Key Properties
Melting Point
97 °C @ Solvent: Ethanol
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 | 286.28 g/mol | CAS Common Chemistry |
| 286.2830000000001 g/mol | RDKit | |
| 286.084123548 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(OCC3OC3(C)C)C=4OC=CC4C=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTJZWFCPUDPLME-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 97 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (+)-Heraclenin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.11 Ų | RDKit |
| LogP | 3.0954000000000015 | RDKit |
| Molar Refractivity | 76.70300000000003 | RDKit |
