(3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol

C14H23IO4 — CID 160810990

About (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol

(3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol (PubChem CID 160810990) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol
• PubChem CID: 160810990
• Molecular Formula: C14H23IO4
• Molecular Weight: 382.24 g/mol
• Exact Mass: 382.06
• IUPAC Name: (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol
• SMILES: C[C@@H]1CO[C@@H]2C(I)CO[C@H]12.C[C@H](CO)[C@@H]1C=CCO1
• InChI: InChI=1S/C7H11IO2.C7H12O2/c1-4-2-9-7-5(8)3-10-6(4)7;1-6(5-8)7-3-2-4-9-7/h4-7H,2-3H2,1H3;2-3,6-8H,4-5H2,1H3/t4-,5?,6-,7-;6-,7+/m11/s1
• InChIKey: SEHSTCULDRPZSO-TZLYFGPISA-N
• XLogP: 1.79
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.24
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol?

The IUPAC name of (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol (CID 160810990) is (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol.

What is the SMILES notation for (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol?

The canonical SMILES for (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol is C[C@@H]1CO[C@@H]2C(I)CO[C@H]12.C[C@H](CO)[C@@H]1C=CCO1.

What is the InChIKey of (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol?

The InChIKey is SEHSTCULDRPZSO-TZLYFGPISA-N. The full InChI is InChI=1S/C7H11IO2.C7H12O2/c1-4-2-9-7-5(8)3-10-6(4)7;1-6(5-8)7-3-2-4-9-7/h4-7H,2-3H2,1H3;2-3,6-8H,4-5H2,1H3/t4-,5?,6-,7-;6-,7+/m11/s1.

What are the key properties of (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol?

(3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol has a molecular weight of 382.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-6-iodo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]propan-1-ol is sourced from PubChem (CID 160810990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).