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2-Butenoic Acid, 2-Methyl-, (9R,10R)-9,10-Dihydro-8,8-Dimethyl-10-(3-Methyl-1-Oxobutoxy)-2-Oxo-2H,8H-Benzo[1,2-B:3,4-B′]Dipyran-9-Yl Ester, (2Z)-
CAS: 72463-77-5 | C24H28O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72463-77-5
Molecular Formula:
C24H28O7
Molecular Mass:
428.48 g/mol
Names and Synonyms:
2-Butenoic Acid, 2-Methyl-, (9R,10R)-9,10-Dihydro-8,8-Dimethyl-10-(3-Methyl-1-Oxobutoxy)-2-Oxo-2H,8H-Benzo[1,2-B:3,4-B′]Dipyran-9-Yl Ester, (2Z)-
2-Butenoic acid, 2-methyl-, (9R,10R)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9-yl ester, (2Z)-
2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9-yl ester, [9R-[9α(Z),10α]]-
2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv.
Praeruptorin C
Wulongensin A
Identifiers:
SMILES:
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChI:
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1
Key Properties
Melting Point
132.0-133.5 °C
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 | 428.48 g/mol | CAS Common Chemistry |
| 428.48100000000017 g/mol | RDKit | |
| 428.1835032359999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)CC(C)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFUVJROSOIXJGR-IULGZIFLSA-N | CAS Common Chemistry |
| Melting Point | 132.0-133.5 °C | CAS Common Chemistry |
| Name | 2-Butenoic acid, 2-methyl-, (9R,10R)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9-yl ester, (2Z)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.04 Ų | RDKit |
| LogP | 4.472400000000004 | RDKit |
| Molar Refractivity | 114.79000000000008 | RDKit |
