Back to Search
Molecule
Valtrate
CAS: 18296-44-1 · C22H30O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18296-44-1
- Molecular Formula
- C22H30O8
- Molecular Mass
- 422.47 g/mol
Identifiers
CAS Registry Number
18296-44-1
SMILES
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1
InChI Key
BDIAUFOIMFAIPU-KVJIRVJXSA-N
InChI
InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
Names and Synonyms
- Valtrate Common Name
- Butanoic acid, 3-methyl-, 1,1′-[(1S,2′R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2′-oxirane]-1,6-diyl] ester Synonym
- Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2′-oxirane]-1,6-diyl ester, [1S-(1α,6α,7β,7aα)]- Synonym
- Butanoic acid, 3-methyl-, (1S,2′R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2′-oxirane]-1,6-diyl ester Synonym
- Spiro[cyclopenta[c]pyran-7(1H),2′-oxirane], butanoic acid deriv. Synonym
- Valepotriate Synonym
- Valtrate Synonym
- Valtratum Synonym
- Halazuchrome B Synonym
- Baldrisedon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.47 g/mol | CAS Common Chemistry |
| 422.4740000000002 g/mol | RDKit | |
| 422.474 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C32OC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDIAUFOIMFAIPU-KVJIRVJXSA-N | CAS Common Chemistry |
| Name | Valtrate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.66 Ų | RDKit |
| 97.36 Ų | chempirical lib | |
| LogP | 2.6621000000000006 | RDKit |
| 2.6621 | RDKit | |
| Molar Refractivity | 104.72700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 422.19406791999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 422.47 g/mol. Edit any field — others recompute live.
