(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane

C7H15BO3 — CID 99779837

IUPAC(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOB1O[C@@H](C)CC(C)(C)O1
InChIInChI=1S/C7H15BO3/c1-6-5-7(2,3)11-8(9-4)10-6/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyKASTZDSYCGXZIB-LURJTMIESA-N
MW158.01 g/mol
LogP1.22
Rot. Bonds1

About (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane

(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 99779837) has the molecular formula C7H15BO3 and a molecular weight of 158.01 g/mol. Its IUPAC name is (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID99779837
Molecular FormulaC7H15BO3
Molecular Weight158.01 g/mol
Exact Mass158.11
IUPAC Name(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOB1O[C@@H](C)CC(C)(C)O1
InChIInChI=1S/C7H15BO3/c1-6-5-7(2,3)11-8(9-4)10-6/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyKASTZDSYCGXZIB-LURJTMIESA-N
XLogP1.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.01
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine
CID 12727580
4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane
CID 172846490
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
CID 11368194
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
trimethyl-[[2-phenyl-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethyl]-bis(trimethylsilyl)silyl]silane
CID 122230895
(2S,3S,4R,6S)-4-methoxy-2,3,4,6-tetramethyloxane
CID 89274647
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 99779837) is (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane is COB1O[C@@H](C)CC(C)(C)O1.
What is the InChIKey of (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is KASTZDSYCGXZIB-LURJTMIESA-N. The full InChI is InChI=1S/C7H15BO3/c1-6-5-7(2,3)11-8(9-4)10-6/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 158.01 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 99779837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).