methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

C16H24INO4 — CID 88555835

IUPACmethyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1
InChIInChI=1S/C16H24INO4/c1-11(18-2)8-12-4-6-14-16(10-17,22-12)9-13(21-14)5-7-15(19)20-3/h11-14H,4-10H2,1,3H3/t11-,12?,13+,14+,16-/m1/s1
InChIKeyAZVGCLFSZFOGKJ-YFOHIPMMSA-N
MW421.28 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate

methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (PubChem CID 88555835) has the molecular formula C16H24INO4 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
PubChem CID88555835
Molecular FormulaC16H24INO4
Molecular Weight421.28 g/mol
Exact Mass421.08
IUPAC Namemethyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1
InChIInChI=1S/C16H24INO4/c1-11(18-2)8-12-4-6-14-16(10-17,22-12)9-13(21-14)5-7-15(19)20-3/h11-14H,4-10H2,1,3H3/t11-,12?,13+,14+,16-/m1/s1
InChIKeyAZVGCLFSZFOGKJ-YFOHIPMMSA-N
XLogP3.15
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate 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 methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate (CID 88555835) is methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is [C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1.
What is the InChIKey of methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
The InChIKey is AZVGCLFSZFOGKJ-YFOHIPMMSA-N. The full InChI is InChI=1S/C16H24INO4/c1-11(18-2)8-12-4-6-14-16(10-17,22-12)9-13(21-14)5-7-15(19)20-3/h11-14H,4-10H2,1,3H3/t11-,12?,13+,14+,16-/m1/s1.
What are the key properties of methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate?
methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate has a molecular weight of 421.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate is sourced from PubChem (CID 88555835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).