[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C14H19N3O6 — CID 10496267

IUPAC[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cncc2NC=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H19N3O6/c1-8(19)20-5-9-11-12(23-14(2,3)22-11)13(21-9)17-6-15-4-10(17)16-7-18/h4,6-7,9,11-13H,5H2,1-3H3,(H,16,18)/t9-,11-,12-,13-/m1/s1
InChIKeyYIXVOLVJBVJNKN-OJAKKHQRSA-N
MW325.32 g/mol
LogP0.43
Rot. Bonds5

About [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 10496267) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID10496267
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cncc2NC=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H19N3O6/c1-8(19)20-5-9-11-12(23-14(2,3)22-11)13(21-9)17-6-15-4-10(17)16-7-18/h4,6-7,9,11-13H,5H2,1-3H3,(H,16,18)/t9-,11-,12-,13-/m1/s1
InChIKeyYIXVOLVJBVJNKN-OJAKKHQRSA-N
XLogP0.43
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 10496267) is [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cncc2NC=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is YIXVOLVJBVJNKN-OJAKKHQRSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-8(19)20-5-9-11-12(23-14(2,3)22-11)13(21-9)17-6-15-4-10(17)16-7-18/h4,6-7,9,11-13H,5H2,1-3H3,(H,16,18)/t9-,11-,12-,13-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 325.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 10496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).