ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate

C17H21IO3 — CID 101207654

IUPACethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)O[C@@H](CI)[C@@H]1c1ccccc1
InChIInChI=1S/C17H21IO3/c1-4-20-17(19)15-14(12-8-6-5-7-9-12)13(10-18)21-16(15)11(2)3/h5-9,11,13-14H,4,10H2,1-3H3/t13-,14-/m0/s1
InChIKeyOAQOTNGJPZYJET-KBPBESRZSA-N
MW400.26 g/mol
LogP4.08
Rot. Bonds5

About ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate

ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate (PubChem CID 101207654) has the molecular formula C17H21IO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
PubChem CID101207654
Molecular FormulaC17H21IO3
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Nameethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)O[C@@H](CI)[C@@H]1c1ccccc1
InChIInChI=1S/C17H21IO3/c1-4-20-17(19)15-14(12-8-6-5-7-9-12)13(10-18)21-16(15)11(2)3/h5-9,11,13-14H,4,10H2,1-3H3/t13-,14-/m0/s1
InChIKeyOAQOTNGJPZYJET-KBPBESRZSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate (CID 101207654) is ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C(C)C)O[C@@H](CI)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is OAQOTNGJPZYJET-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21IO3/c1-4-20-17(19)15-14(12-8-6-5-7-9-12)13(10-18)21-16(15)11(2)3/h5-9,11,13-14H,4,10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(iodomethyl)-3-phenyl-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 101207654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).