2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H27BO3 — CID 158687688

IUPAC2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC[C@H](CC)OCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27BO3/c1-7-9-11(8-2)15-10-14-16-12(3,4)13(5,6)17-14/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeySQXLOZMPGHGOGJ-NSHDSACASA-N
MW242.17 g/mol
LogP3.21
Rot. Bonds6

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

2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158687688) has the molecular formula C13H27BO3 and a molecular weight of 242.17 g/mol. Its IUPAC name is 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158687688
Molecular FormulaC13H27BO3
Molecular Weight242.17 g/mol
Exact Mass242.21
IUPAC Name2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC[C@H](CC)OCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H27BO3/c1-7-9-11(8-2)15-10-14-16-12(3,4)13(5,6)17-14/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeySQXLOZMPGHGOGJ-NSHDSACASA-N
XLogP3.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 53.21
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-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158687688) is 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC[C@H](CC)OCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SQXLOZMPGHGOGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H27BO3/c1-7-9-11(8-2)15-10-14-16-12(3,4)13(5,6)17-14/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 242.17 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158687688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).