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Molecule
Acevaltrate
CAS: 25161-41-5 · C24H32O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25161-41-5
- Molecular Formula
- C24H32O10
- Molecular Mass
- 480.51 g/mol
Identifiers
CAS Registry Number
25161-41-5
SMILES
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1
InChI Key
FWKBQAVMKVZEOT-STCFVSJZSA-N
InChI
InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
Names and Synonyms
- Acevaltrate Common Name
- Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2′R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-6-yl ester Synonym
- Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-6-yl ester, [1S-(1α,6α,7β,7aα)]- Synonym
- Spiro[cyclopenta[c]pyran-7(1H),2′-oxirane], butanoic acid deriv. Synonym
- Acevaltrate Synonym
- Acevaltratum Synonym
- (Acetyloxy)valepotriate Synonym
- Acetoxyvaltrate Synonym
- Acetovaltrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.51 g/mol | CAS Common Chemistry |
| 480.51000000000033 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acevaltrate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(OC(=O)C)(C)C)C32OC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWKBQAVMKVZEOT-STCFVSJZSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | Acevaltrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.96000000000001 Ų | RDKit |
| 126.96 Ų | RDKit | |
| 123.66 Ų | chempirical lib | |
| LogP | 2.3478000000000003 | RDKit |
| 2.3478 | RDKit | |
| Molar Refractivity | 115.73400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 480.1995472239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 480.51 g/mol. Edit any field — others recompute live.
