1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one

C16H25NO4 — CID 129228628

IUPAC1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)CCC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H25NO4/c1-6-12-9-17(13(18)8-7-11(2)3)15-14(12)21-10-16(15,19-4)20-5/h1,11-12,14-15H,7-10H2,2-5H3/t12-,14-,15+/m1/s1
InChIKeyJKLWTWFYUXSHHD-YUELXQCFSA-N
MW295.38 g/mol
LogP1.27
Rot. Bonds5

About 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one

1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one (PubChem CID 129228628) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one
PubChem CID129228628
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)CCC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H25NO4/c1-6-12-9-17(13(18)8-7-11(2)3)15-14(12)21-10-16(15,19-4)20-5/h1,11-12,14-15H,7-10H2,2-5H3/t12-,14-,15+/m1/s1
InChIKeyJKLWTWFYUXSHHD-YUELXQCFSA-N
XLogP1.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one (CID 129228628) is 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one is C#C[C@@H]1CN(C(=O)CCC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one?
The InChIKey is JKLWTWFYUXSHHD-YUELXQCFSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-12-9-17(13(18)8-7-11(2)3)15-14(12)21-10-16(15,19-4)20-5/h1,11-12,14-15H,7-10H2,2-5H3/t12-,14-,15+/m1/s1.
What are the key properties of 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one?
1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one has a molecular weight of 295.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one is sourced from PubChem (CID 129228628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).