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

C55H105B7O14 — CID 165416710

IUPAC4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCC[C@@H](C[C@H](C[C@@H](C[C@H](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)OC1(C)C
InChIInChI=1S/C55H105B7O14/c1-42(2)43(3,4)64-56(63-42)31-29-30-37(58-67-46(9,10)47(11,12)68-58)32-38(59-69-48(13,14)49(15,16)70-59)33-39(60-71-50(17,18)51(19,20)72-60)34-40(61-73-52(21,22)53(23,24)74-61)35-41(62-75-54(25,26)55(27,28)76-62)36-57-65-44(5,6)45(7,8)66-57/h37-41H,29-36H2,1-28H3/t37-,38+,39-,40+,41+/m0/s1
InChIKeyYUZAXXAAUNHWSS-XWASVSOJSA-N
MW1066.11 g/mol
LogP12.82
Rot. Bonds19

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

4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane (PubChem CID 165416710) has the molecular formula C55H105B7O14 and a molecular weight of 1066.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane
PubChem CID165416710
Molecular FormulaC55H105B7O14
Molecular Weight1066.11 g/mol
Exact Mass1066.82
IUPAC Name4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCC[C@@H](C[C@H](C[C@@H](C[C@H](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)OC1(C)C
InChIInChI=1S/C55H105B7O14/c1-42(2)43(3,4)64-56(63-42)31-29-30-37(58-67-46(9,10)47(11,12)68-58)32-38(59-69-48(13,14)49(15,16)70-59)33-39(60-71-50(17,18)51(19,20)72-60)34-40(61-73-52(21,22)53(23,24)74-61)35-41(62-75-54(25,26)55(27,28)76-62)36-57-65-44(5,6)45(7,8)66-57/h37-41H,29-36H2,1-28H3/t37-,38+,39-,40+,41+/m0/s1
InChIKeyYUZAXXAAUNHWSS-XWASVSOJSA-N
XLogP12.82
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.11
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-Tetramethyl-2-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
CID 154713112
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
2,2',2'',2'''-((2R,4R)-Pentane-1,2,4,5-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416682
2,2',2'',2'''-((3R,5S,7S,9R)-2,10-dimethylundecane-3,5,7,9-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416692
2-[1-Cyclohexyl-1,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166440799
4,4,5,5-Tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-1,3,2-dioxaborolane
CID 176421668
CID 141504423
CID 141504423
4,4,5,5-Tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 132837452
4,4,5,5-Tetramethyl-2-[1,1,7,8,8-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
CID 132917901
4,4,5,5-Tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 177454416

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane (CID 165416710) is 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane is CC1(C)OB(CCC[C@@H](C[C@H](C[C@@H](C[C@H](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)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane?
The InChIKey is YUZAXXAAUNHWSS-XWASVSOJSA-N. The full InChI is InChI=1S/C55H105B7O14/c1-42(2)43(3,4)64-56(63-42)31-29-30-37(58-67-46(9,10)47(11,12)68-58)32-38(59-69-48(13,14)49(15,16)70-59)33-39(60-71-50(17,18)51(19,20)72-60)34-40(61-73-52(21,22)53(23,24)74-61)35-41(62-75-54(25,26)55(27,28)76-62)36-57-65-44(5,6)45(7,8)66-57/h37-41H,29-36H2,1-28H3/t37-,38+,39-,40+,41+/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane has a molecular weight of 1066.11 g/mol, XLogP of 12.82, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1R,3R,5S)-3,5,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]octyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).