tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate

C27H39BO7 — CID 123916374

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate (PubChem CID 123916374) has the molecular formula C27H39BO7 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
• PubChem CID: 123916374
• Molecular Formula: C27H39BO7
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.28
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
• SMILES: CC(C)(C)OC(=O)Oc1c(CB2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39BO7/c1-24(2,3)32-22(29)18-12-10-11-16(21(18)31-23(30)33-25(4,5)6)15-28-34-20-14-17-13-19(26(17,7)8)27(20,9)35-28/h10-12,17,19-20H,13-15H2,1-9H3
• InChIKey: HVFHHVNCJDJUJJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?

The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate (CID 123916374) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate.

What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?

The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate is CC(C)(C)OC(=O)Oc1c(CB2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?

The InChIKey is HVFHHVNCJDJUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BO7/c1-24(2,3)32-22(29)18-12-10-11-16(21(18)31-23(30)33-25(4,5)6)15-28-34-20-14-17-13-19(26(17,7)8)27(20,9)35-28/h10-12,17,19-20H,13-15H2,1-9H3.

What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate has a molecular weight of 486.41 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate is sourced from PubChem (CID 123916374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).