4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one

C14H16INO3 — CID 54477128

IUPAC4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
SMILESO=C1C(O)C2OC(CI)CC2N1Cc1ccccc1
InChIInChI=1S/C14H16INO3/c15-7-10-6-11-13(19-10)12(17)14(18)16(11)8-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2
InChIKeyXMJJBJDLLLUONN-UHFFFAOYSA-N
MW373.19 g/mol
LogP1.35
Rot. Bonds3

About 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one

4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one (PubChem CID 54477128) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
PubChem CID54477128
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
SMILESO=C1C(O)C2OC(CI)CC2N1Cc1ccccc1
InChIInChI=1S/C14H16INO3/c15-7-10-6-11-13(19-10)12(17)14(18)16(11)8-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2
InChIKeyXMJJBJDLLLUONN-UHFFFAOYSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The IUPAC name of 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one (CID 54477128) is 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The canonical SMILES for 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one is O=C1C(O)C2OC(CI)CC2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The InChIKey is XMJJBJDLLLUONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c15-7-10-6-11-13(19-10)12(17)14(18)16(11)8-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2.
What are the key properties of 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one has a molecular weight of 373.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 54477128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).