methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate

C30H47BO8 — CID 144990859

About methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate

methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate (PubChem CID 144990859) has the molecular formula C30H47BO8 and a molecular weight of 546.51 g/mol. Its IUPAC name is methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate
• PubChem CID: 144990859
• Molecular Formula: C30H47BO8
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.34
• IUPAC Name: methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate
• SMILES: COCc1ccc(CCB2OC(C)CCC3(C)C(C)CC3C(C)(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC
• InChI: InChI=1S/C30H47BO8/c1-19-17-23-29(6,7)39-31(38-20(2)13-15-30(19,23)8)16-14-21-11-12-22(18-34-9)24(26(32)35-10)25(21)36-27(33)37-28(3,4)5/h11-12,19-20,23H,13-18H2,1-10H3
• InChIKey: KTPMNKGAHIPVTL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate?

The IUPAC name of methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate (CID 144990859) is methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate.

What is the SMILES notation for methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate?

The canonical SMILES for methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate is COCc1ccc(CCB2OC(C)CCC3(C)C(C)CC3C(C)(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC.

What is the InChIKey of methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate?

The InChIKey is KTPMNKGAHIPVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BO8/c1-19-17-23-29(6,7)39-31(38-20(2)13-15-30(19,23)8)16-14-21-11-12-22(18-34-9)24(26(32)35-10)25(21)36-27(33)37-28(3,4)5/h11-12,19-20,23H,13-18H2,1-10H3.

What are the key properties of methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate?

methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate has a molecular weight of 546.51 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate is sourced from PubChem (CID 144990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).