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

C11H17NO6 — CID 11118764

IUPAC[(3aR,4S,6R,6aR)-4-formamido-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](NC=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO6/c1-6(14)15-4-7-8-9(10(16-7)12-5-13)18-11(2,3)17-8/h5,7-10H,4H2,1-3H3,(H,12,13)/t7-,8-,9-,10+/m1/s1
InChIKeyJKZBMMLLXSEKGG-KYXWUPHJSA-N
MW259.26 g/mol
LogP-0.46
Rot. Bonds4

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

[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 11118764) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID11118764
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name[(3aR,4S,6R,6aR)-4-formamido-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](NC=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO6/c1-6(14)15-4-7-8-9(10(16-7)12-5-13)18-11(2,3)17-8/h5,7-10H,4H2,1-3H3,(H,12,13)/t7-,8-,9-,10+/m1/s1
InChIKeyJKZBMMLLXSEKGG-KYXWUPHJSA-N
XLogP-0.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
N-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]formamide
CID 10958508
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
[(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
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 11118764) is [(3aR,4S,6R,6aR)-4-formamido-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,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,6R,6aR)-4-formamido-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](NC=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is JKZBMMLLXSEKGG-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H17NO6/c1-6(14)15-4-7-8-9(10(16-7)12-5-13)18-11(2,3)17-8/h5,7-10H,4H2,1-3H3,(H,12,13)/t7-,8-,9-,10+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 259.26 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 11118764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).