3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol

C62H76B2Br2O11S — CID 158401190

About 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol

3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol (PubChem CID 158401190) has the molecular formula C62H76B2Br2O11S and a molecular weight of 1210.78 g/mol. Its IUPAC name is 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol
• PubChem CID: 158401190
• Molecular Formula: C62H76B2Br2O11S
• Molecular Weight: 1210.78 g/mol
• Exact Mass: 1208.37
• IUPAC Name: 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol
• SMILES: CC1(C)OB(c2cc3c4c(c2)C(CCCO)(CCCO)c2cc(Br)cc(c2-4)COC3)OC1(C)C.CCCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3
• InChI: InChI=1S/C35H42BBrO6S.C27H34BBrO5/c1-7-8-14-35(15-9-16-41-44(38,39)28-12-10-23(2)11-13-28)29-19-26(36-42-33(3,4)34(5,6)43-36)17-24-21-40-22-25-18-27(37)20-30(35)32(25)31(24)29;1-25(2)26(3,4)34-28(33-25)19-11-17-15-32-16-18-12-20(29)14-22-24(18)23(17)21(13-19)27(22,7-5-9-30)8-6-10-31/h10-13,17-20H,7-9,14-16,21-22H2,1-6H3;11-14,30-31H,5-10,15-16H2,1-4H3
• InChIKey: GYCSQYXBIHWVEC-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 139.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.78
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol?

The IUPAC name of 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol (CID 158401190) is 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol.

What is the SMILES notation for 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol?

The canonical SMILES for 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol is CC1(C)OB(c2cc3c4c(c2)C(CCCO)(CCCO)c2cc(Br)cc(c2-4)COC3)OC1(C)C.CCCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.

What is the InChIKey of 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol?

The InChIKey is GYCSQYXBIHWVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BBrO6S.C27H34BBrO5/c1-7-8-14-35(15-9-16-41-44(38,39)28-12-10-23(2)11-13-28)29-19-26(36-42-33(3,4)34(5,6)43-36)17-24-21-40-22-25-18-27(37)20-30(35)32(25)31(24)29;1-25(2)26(3,4)34-28(33-25)19-11-17-15-32-16-18-12-20(29)14-22-24(18)23(17)21(13-19)27(22,7-5-9-30)8-6-10-31/h10-13,17-20H,7-9,14-16,21-22H2,1-6H3;11-14,30-31H,5-10,15-16H2,1-4H3.

What are the key properties of 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol?

3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol has a molecular weight of 1210.78 g/mol, XLogP of 12.32, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-16-butyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propyl 4-methylbenzenesulfonate;3-[3-bromo-16-(3-hydroxypropyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-16-yl]propan-1-ol is sourced from PubChem (CID 158401190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).