(4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane

C33H32BIO4 — CID 101481542

About (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane

(4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 101481542) has the molecular formula C33H32BIO4 and a molecular weight of 630.33 g/mol. Its IUPAC name is (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
• PubChem CID: 101481542
• Molecular Formula: C33H32BIO4
• Molecular Weight: 630.33 g/mol
• Exact Mass: 630.14
• IUPAC Name: (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@@H]2I)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H32BIO4/c1-36-32(24-15-7-3-8-16-24,25-17-9-4-10-18-25)30-31(39-34(38-30)28-23-29(28)35)33(37-2,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-31H,23H2,1-2H3/t28-,29-,30+,31+/m0/s1
• InChIKey: YWOLYPPXRFUFSG-SYQUUIDJSA-N
• XLogP: 7.02
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.33
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?

The IUPAC name of (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (CID 101481542) is (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

What is the SMILES notation for (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?

The canonical SMILES for (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@@H]2I)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?

The InChIKey is YWOLYPPXRFUFSG-SYQUUIDJSA-N. The full InChI is InChI=1S/C33H32BIO4/c1-36-32(24-15-7-3-8-16-24,25-17-9-4-10-18-25)30-31(39-34(38-30)28-23-29(28)35)33(37-2,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-31H,23H2,1-2H3/t28-,29-,30+,31+/m0/s1.

What are the key properties of (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane?

(4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 630.33 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 101481542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).