4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane

C16H30B2O4 — CID 149289189

IUPAC4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
SMILESCC1CC1C[C@]1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C16H30B2O4/c1-11-9-12(11)10-16(8)15(6,7)21-18(22-16)17-19-13(2,3)14(4,5)20-17/h11-12H,9-10H2,1-8H3/t11?,12?,16-/m0/s1
InChIKeyXUMQFIFNFPEKCO-PPUFBPAQSA-N
MW308.04 g/mol
LogP3.28
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane (PubChem CID 149289189) has the molecular formula C16H30B2O4 and a molecular weight of 308.04 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
PubChem CID149289189
Molecular FormulaC16H30B2O4
Molecular Weight308.04 g/mol
Exact Mass308.23
IUPAC Name4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
SMILESCC1CC1C[C@]1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C16H30B2O4/c1-11-9-12(11)10-16(8)15(6,7)21-18(22-16)17-19-13(2,3)14(4,5)20-17/h11-12H,9-10H2,1-8H3/t11?,12?,16-/m0/s1
InChIKeyXUMQFIFNFPEKCO-PPUFBPAQSA-N
XLogP3.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[7-Methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154712174
2-[4-(3,3-Dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90738803
4,4,5,5-Tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 90849676
4,4,5,5-Tetramethyl-2-[4,4,5-trimethyl-5-(3-methylpentyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 91088880
2-[4-(Cyclopropylmethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144363486
(2S)-1,6,7,7,12,12-hexamethyl-8,11,13,14-tetraoxa-9,10-diboratetracyclo[8.2.1.16,9.02,4]tetradecane
CID 144679836
2-[4-(2-Cyclopropylethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144849638
CID 145573325
CID 145573325
4,4,5,5-Tetramethyl-2-[4,4,5-trimethyl-5-(2-methylpentyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 148354115
4,4,5,5-Tetramethyl-2-[4,4,5-trimethyl-5-[(1-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 148416440
4,4,5,5-Tetramethyl-2-[4,4,5-trimethyl-5-(2-methylcyclopropyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 148602512
2-(4-Hexan-2-yl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173859574

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane (CID 149289189) is 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane is CC1CC1C[C@]1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The InChIKey is XUMQFIFNFPEKCO-PPUFBPAQSA-N. The full InChI is InChI=1S/C16H30B2O4/c1-11-9-12(11)10-16(8)15(6,7)21-18(22-16)17-19-13(2,3)14(4,5)20-17/h11-12H,9-10H2,1-8H3/t11?,12?,16-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 308.04 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethyl-5-[(2-methylcyclopropyl)methyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 149289189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).