1. Primary Information
| English name: | 4-O-[3-hydroxy-2,2-dimethyl-4-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-4-oxobutyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-2,2-dimethyl-4-(2-methylpropanoyloxymethoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-2,2-dimethyl-4-oxo-4-(2-piperidin-1-ylethoxy)butyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-4-(3-imidazol-1-ylpropoxy)-2,2-dimethyl-4-oxobutyl] 1-O-methyl but-2-enedioate |
| CAS No.: | 9025-49-4 |
| Molecular formula: | C68H99N3O32 |
| Molecular weight: | 1470.5 g/mol |
| SMILES: | CC1=C(OC(=C)O1)COC(=O)C(C(C)(C)COC(=O)C=CC(=O)OC)O.CC(C)C(=O)OCOC(=O)C(C(C)(C)COC(=O)C=CC(=O)OC)O.CC(C)(COC(=O)C=CC(=O)OC)C(C(=O)OCCCN1C=CN=C1)O.CC(C)(COC(=O)C=CC(=O)OC)C(C(=O)OCCN1CCCCC1)O |
| Structural class: | |
| Other identifiers: |
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2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 250g | BR，50u/mg | 80 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5*250g | BR，50u/mg | 262 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-O-[3-hydroxy-2,2-dimethyl-4-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-4-oxobutyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-2,2-dimethyl-4-(2-methylpropanoyloxymethoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-2,2-dimethyl-4-oxo-4-(2-piperidin-1-ylethoxy)butyl] 1-O-methyl but-2-enedioate;4-O-[3-hydroxy-4-(3-imidazol-1-ylpropoxy)-2,2-dimethyl-4-oxobutyl] 1-O-methyl but-2-enedioate
4.2 InChI
InChI=1S/C18H29NO7.C17H24N2O7.C17H22O9.C16H24O9/c1-18(2,13-26-15(21)8-7-14(20)24-3)16(22)17(23)25-12-11-19-9-5-4-6-10-19;1-17(2,11-26-14(21)6-5-13(20)24-3)15(22)16(23)25-10-4-8-19-9-7-18-12-19;1-10-12(26-11(2)25-10)8-23-16(21)15(20)17(3,4)9-24-14(19)7-6-13(18)22-5;1-10(2)14(20)24-9-25-15(21)13(19)16(3,4)8-23-12(18)7-6-11(17)22-5/h7-8,16,22H,4-6,9-13H2,1-3H3;5-7,9,12,15,22H,4,8,10-11H2,1-3H3;6-7,15,20H,2,8-9H2,1,3-5H3;6-7,10,13,19H,8-9H2,1-5H3
4.3 InChIKey
RUWHAENIXFIHPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC(=C)O1)COC(=O)C(C(C)(C)COC(=O)C=CC(=O)OC)O.CC(C)C(=O)OCOC(=O)C(C(C)(C)COC(=O)C=CC(=O)OC)O.CC(C)(COC(=O)C=CC(=O)OC)C(C(=O)OCCCN1C=CN=C1)O.CC(C)(COC(=O)C=CC(=O)OC)C(C(=O)OCCN1CCCCC1)O
4.5 Isomeric SMILES
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