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Molecule
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
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Basic Information
- CAS Registry Number
- 72463-77-5
- Molecular Formula
- C24H28O7
- Molecular Mass
- 428.48 g/mol
Identifiers
CAS Registry Number
72463-77-5
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 Key
UFUVJROSOIXJGR-IULGZIFLSA-N
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
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)- Synonym
- 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)- Synonym
- 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]]- Synonym
- 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv. Synonym
- Praeruptorin C Synonym
- Wulongensin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.48 g/mol | CAS Common Chemistry |
| 428.48100000000017 g/mol | RDKit | |
| 428.481 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 |
| 88.13 Ų | chempirical lib | |
| LogP | 4.472400000000004 | RDKit |
| 4.4724 | RDKit | |
| 4.16 | chempirical lib | |
| Molar Refractivity | 114.79000000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 428.1835032359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 428.48 g/mol. Edit any field — others recompute live.
