(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane

C19H34BClO2 — CID 73058008

IUPAC(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESCC(C)C[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H34BClO2/c1-14(2)13-17(21)20-22-18(15-9-5-3-6-10-15)19(23-20)16-11-7-4-8-12-16/h14-19H,3-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyGMSUOPAJISFTIF-GUDVDZBRSA-N
MW340.74 g/mol
LogP5.61
Rot. Bonds5

About (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane

(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 73058008) has the molecular formula C19H34BClO2 and a molecular weight of 340.74 g/mol. Its IUPAC name is (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID73058008
Molecular FormulaC19H34BClO2
Molecular Weight340.74 g/mol
Exact Mass340.23
IUPAC Name(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESCC(C)C[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H34BClO2/c1-14(2)13-17(21)20-22-18(15-9-5-3-6-10-15)19(23-20)16-11-7-4-8-12-16/h14-19H,3-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyGMSUOPAJISFTIF-GUDVDZBRSA-N
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.74
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2-((1S)-1-Chloroethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10590228
(4R,5R)-2-[(1S)-1-chloropropyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15222423
(4R,5R)-2-[(1S,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15378488
(4S,5S)-2-[(2S)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 134960507
(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135048242
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
CID 135048265
(4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135048344
(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile
CID 135048452
(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135048970
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135082466
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile
CID 135082467
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
CID 135082572

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 73058008) is (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane is CC(C)C[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is GMSUOPAJISFTIF-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H34BClO2/c1-14(2)13-17(21)20-22-18(15-9-5-3-6-10-15)19(23-20)16-11-7-4-8-12-16/h14-19H,3-13H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
(4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 340.74 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[(1S)-1-chloro-3-methylbutyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 73058008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).