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

C37H41BO4 — CID 10816696

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

(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 10816696) has the molecular formula C37H41BO4 and a molecular weight of 560.54 g/mol. Its IUPAC name is (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
• PubChem CID: 10816696
• Molecular Formula: C37H41BO4
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.31
• IUPAC Name: (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
• SMILES: CCCC[C@H]1C[C@H]1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C37H41BO4/c1-4-5-18-28-27-33(28)38-41-34(36(39-2,29-19-10-6-11-20-29)30-21-12-7-13-22-30)35(42-38)37(40-3,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,28,33-35H,4-5,18,27H2,1-3H3/t28-,33+,34+,35+/m0/s1
• InChIKey: DXBBCBGIHVTVNO-MFKFKKEGSA-N
• XLogP: 8.02
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane (CID 10816696) is (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is CCCC[C@H]1C[C@H]1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.

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

The InChIKey is DXBBCBGIHVTVNO-MFKFKKEGSA-N. The full InChI is InChI=1S/C37H41BO4/c1-4-5-18-28-27-33(28)38-41-34(36(39-2,29-19-10-6-11-20-29)30-21-12-7-13-22-30)35(42-38)37(40-3,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,28,33-35H,4-5,18,27H2,1-3H3/t28-,33+,34+,35+/m0/s1.

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

(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 560.54 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10816696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).