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Molecule
Praeruptorin B
CAS: 81740-07-0 · C24H26O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81740-07-0
- Molecular Formula
- C24H26O7
- Molecular Mass
- 426.47 g/mol
Identifiers
CAS Registry Number
81740-07-0
SMILES
C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C(C)=CC
InChI Key
PNTWXEIQXBRCPS-UWOGZXHISA-N
InChI
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1
Names and Synonyms
- Praeruptorin B Synonym
- 2-Butenoic acid, 2-methyl-, (9S,10S)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9,10-diyl ester, (2Z,2′Z)- Synonym
- 2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9,10-diyl ester, [9S-[9α(Z),10α(Z)]]- Synonym
- 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv. Synonym
- Praeruptorin B Synonym
- (+)-Praeruptorin B Synonym
- (+)-Anomalin Synonym
- Pd II Synonym
- (+) Pareruptorin B Synonym
- Praeruptorin D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.47 g/mol | CAS Common Chemistry |
| 426.46500000000026 g/mol | RDKit | |
| 426.465 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNTWXEIQXBRCPS-UWOGZXHISA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | Praeruptorin B | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.04000000000002 Ų | RDKit |
| 92.04 Ų | RDKit | |
| 88.13 Ų | chempirical lib | |
| LogP | 4.392500000000004 | RDKit |
| 4.3925 | RDKit | |
| Molar Refractivity | 114.76600000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 426.1678531719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 426.47 g/mol. Edit any field — others recompute live.
