(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C20H23IO4Sn — CID 11006323

About (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 11006323) has the molecular formula C20H23IO4Sn and a molecular weight of 573.02 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

• Compound Name: (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• PubChem CID: 11006323
• Molecular Formula: C20H23IO4Sn
• Molecular Weight: 573.02 g/mol
• Exact Mass: 573.97
• IUPAC Name: (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• SMILES: CC1(C)O[C@H]2O[C@H](C[Sn](I)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1
• InChI: InChI=1S/C8H13O4.2C6H5.HI.Sn/c1-4-5(9)6-7(10-4)12-8(2,3)11-6;2*1-2-4-6-5-3-1;;/h4-7,9H,1H2,2-3H3;2*1-5H;1H;/q;;;;+1/p-1/t4-,5+,6-,7-;;;;/m1..../s1
• InChIKey: UTWFGEWNRISWAP-MYRDPPLYSA-M
• XLogP: 2.42
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The IUPAC name of (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 11006323) is (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

What is the SMILES notation for (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The canonical SMILES for (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](C[Sn](I)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1.

What is the InChIKey of (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The InChIKey is UTWFGEWNRISWAP-MYRDPPLYSA-M. The full InChI is InChI=1S/C8H13O4.2C6H5.HI.Sn/c1-4-5(9)6-7(10-4)12-8(2,3)11-6;2*1-2-4-6-5-3-1;;/h4-7,9H,1H2,2-3H3;2*1-5H;1H;/q;;;;+1/p-1/t4-,5+,6-,7-;;;;/m1..../s1.

What are the key properties of (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 573.02 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11006323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).