2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H19BO3 — CID 162400833

IUPAC2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC[C@H](B1OC(C)(C)C(C)(C)O1)c1ccoc1
InChIInChI=1S/C12H19BO3/c1-9(10-6-7-14-8-10)13-15-11(2,3)12(4,5)16-13/h6-9H,1-5H3/t9-/m0/s1
InChIKeyZLTSRZNKKQPKDK-VIFPVBQESA-N
MW222.09 g/mol
LogP3.01
Rot. Bonds2

About 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162400833) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162400833
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC[C@H](B1OC(C)(C)C(C)(C)O1)c1ccoc1
InChIInChI=1S/C12H19BO3/c1-9(10-6-7-14-8-10)13-15-11(2,3)12(4,5)16-13/h6-9H,1-5H3/t9-/m0/s1
InChIKeyZLTSRZNKKQPKDK-VIFPVBQESA-N
XLogP3.01
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162400833) is 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccoc1.
What is the InChIKey of 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZLTSRZNKKQPKDK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19BO3/c1-9(10-6-7-14-8-10)13-15-11(2,3)12(4,5)16-13/h6-9H,1-5H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 222.09 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162400833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).