(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

C15H26BClO2 — CID 135048242

IUPAC(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESClCB1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C15H26BClO2/c17-11-16-18-14(12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h12-15H,1-11H2/t14-,15-/m0/s1
InChIKeyIHPUKYQBRVFFBX-GJZGRUSLSA-N
MW284.64 g/mol
LogP4.20
Rot. Bonds3

About (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 135048242) has the molecular formula C15H26BClO2 and a molecular weight of 284.64 g/mol. Its IUPAC name is (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID135048242
Molecular FormulaC15H26BClO2
Molecular Weight284.64 g/mol
Exact Mass284.17
IUPAC Name(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESClCB1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C15H26BClO2/c17-11-16-18-14(12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h12-15H,1-11H2/t14-,15-/m0/s1
InChIKeyIHPUKYQBRVFFBX-GJZGRUSLSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 54.20
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)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10377401
(4R,5R)-4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
CID 10912368
(4S,5S)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10354715
[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methanol
CID 10563666
(4R,5R)-2-((1S)-1-Chloroethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10590228
(4S,5S)-4,5-dicyclohexyl-2-(dichloromethyl)-1,3,2-dioxaborolane
CID 15083765
(4R,5R)-2-[(1S)-1-chloropropyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15222423
(4S,5S)-2-[(2S)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 134960507
(4R,5R)-4,5-dicyclohexyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 135048199
(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135048970
4,5-Dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 18970935
2-Tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 20816344

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 135048242) is (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is ClCB1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is IHPUKYQBRVFFBX-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H26BClO2/c17-11-16-18-14(12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h12-15H,1-11H2/t14-,15-/m0/s1.
What are the key properties of (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 284.64 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 135048242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).