(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol

C29H29IN2O5 — CID 24773384

About (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol (PubChem CID 24773384) has the molecular formula C29H29IN2O5 and a molecular weight of 612.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol
• PubChem CID: 24773384
• Molecular Formula: C29H29IN2O5
• Molecular Weight: 612.46 g/mol
• Exact Mass: 612.11
• IUPAC Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc(I)c3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H29IN2O5/c1-34-23-12-8-21(9-13-23)29(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)36-18-26-25(33)16-28(37-26)32-17-27(30)31-19-32/h3-15,17,19,25-26,28,33H,16,18H2,1-2H3/t25-,26+,28+/m0/s1
• InChIKey: RPPGYPUPIFTOJR-ZRRKCSAHSA-N
• XLogP: 5.16
• TPSA: 74.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol (CID 24773384) is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc(I)c3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol?

The InChIKey is RPPGYPUPIFTOJR-ZRRKCSAHSA-N. The full InChI is InChI=1S/C29H29IN2O5/c1-34-23-12-8-21(9-13-23)29(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)36-18-26-25(33)16-28(37-26)32-17-27(30)31-19-32/h3-15,17,19,25-26,28,33H,16,18H2,1-2H3/t25-,26+,28+/m0/s1.

What are the key properties of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol?

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol has a molecular weight of 612.46 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol is sourced from PubChem (CID 24773384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).