4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane

C62H118B8O16 — CID 165416678

About 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane (PubChem CID 165416678) has the molecular formula C62H118B8O16 and a molecular weight of 1206.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane
• PubChem CID: 165416678
• Molecular Formula: C62H118B8O16
• Molecular Weight: 1206.11 g/mol
• Exact Mass: 1206.92
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(CC[C@@H](C[C@@H](C[C@H](CC(CC(C[C@H](CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C62H118B8O16/c1-47(2)48(3,4)72-63(71-47)34-33-41(65-75-51(9,10)52(11,12)76-65)35-42(66-77-53(13,14)54(15,16)78-66)36-43(67-79-55(17,18)56(19,20)80-67)37-44(68-81-57(21,22)58(23,24)82-68)38-45(69-83-59(25,26)60(27,28)84-69)39-46(70-85-61(29,30)62(31,32)86-70)40-64-73-49(5,6)50(7,8)74-64/h41-46H,33-40H2,1-32H3/t41-,42-,43+,44?,45?,46+/m0/s1
• InChIKey: HUTBOWBQBGJTQR-LSZCUVEXSA-N
• XLogP: 14.29
• TPSA: 147.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.11
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane (CID 165416678) is 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane is CC1(C)OB(CC[C@@H](C[C@@H](C[C@H](CC(CC(C[C@H](CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane?

The InChIKey is HUTBOWBQBGJTQR-LSZCUVEXSA-N. The full InChI is InChI=1S/C62H118B8O16/c1-47(2)48(3,4)72-63(71-47)34-33-41(65-75-51(9,10)52(11,12)76-65)35-42(66-77-53(13,14)54(15,16)78-66)36-43(67-79-55(17,18)56(19,20)80-67)37-44(68-81-57(21,22)58(23,24)82-68)38-45(69-83-59(25,26)60(27,28)84-69)39-46(70-85-61(29,30)62(31,32)86-70)40-64-73-49(5,6)50(7,8)74-64/h41-46H,33-40H2,1-32H3/t41-,42-,43+,44?,45?,46+/m0/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane has a molecular weight of 1206.11 g/mol, XLogP of 14.29, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).