tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane

C31H45BO7 — CID 145093484

About tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane

tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane (PubChem CID 145093484) has the molecular formula C31H45BO7 and a molecular weight of 540.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
• PubChem CID: 145093484
• Molecular Formula: C31H45BO7
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.33
• IUPAC Name: tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
• SMILES: CC1CCCO1.COc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C26H35BO6.C5H10O/c1-24(2,3)31-23(28)15-19-11-9-10-12-22(19)30-17-18-13-20(16-21(14-18)29-8)27-32-25(4,5)26(6,7)33-27;1-5-3-2-4-6-5/h9-14,16H,15,17H2,1-8H3;5H,2-4H2,1H3
• InChIKey: CHNCJRINXVCXFR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane?

The IUPAC name of tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane (CID 145093484) is tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane.

What is the SMILES notation for tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane?

The canonical SMILES for tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane is CC1CCCO1.COc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane?

The InChIKey is CHNCJRINXVCXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BO6.C5H10O/c1-24(2,3)31-23(28)15-19-11-9-10-12-22(19)30-17-18-13-20(16-21(14-18)29-8)27-32-25(4,5)26(6,7)33-27;1-5-3-2-4-6-5/h9-14,16H,15,17H2,1-8H3;5H,2-4H2,1H3.

What are the key properties of tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane?

tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane has a molecular weight of 540.51 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane is sourced from PubChem (CID 145093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).