methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C17H33NO7Si — CID 57413255

IUPACmethyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@H]1COCOCC[Si](C)(C)C
InChIInChI=1S/C17H33NO7Si/c1-17(2)24-13-9-18(16(20)21-3)12(14(19)15(13)25-17)10-23-11-22-7-8-26(4,5)6/h12-15,19H,7-11H2,1-6H3/t12-,13-,14-,15-/m1/s1
InChIKeyBNTVEVHQWATAOW-KBUPBQIOSA-N
MW391.54 g/mol
LogP1.65
Rot. Bonds7

About methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 57413255) has the molecular formula C17H33NO7Si and a molecular weight of 391.54 g/mol. Its IUPAC name is methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID57413255
Molecular FormulaC17H33NO7Si
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Namemethyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@H]1COCOCC[Si](C)(C)C
InChIInChI=1S/C17H33NO7Si/c1-17(2)24-13-9-18(16(20)21-3)12(14(19)15(13)25-17)10-23-11-22-7-8-26(4,5)6/h12-15,19H,7-11H2,1-6H3/t12-,13-,14-,15-/m1/s1
InChIKeyBNTVEVHQWATAOW-KBUPBQIOSA-N
XLogP1.65
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 57413255) is methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@H]1COCOCC[Si](C)(C)C.
What is the InChIKey of methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is BNTVEVHQWATAOW-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H33NO7Si/c1-17(2)24-13-9-18(16(20)21-3)12(14(19)15(13)25-17)10-23-11-22-7-8-26(4,5)6/h12-15,19H,7-11H2,1-6H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 57413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).