2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane

C17H25BO6 — CID 140793635

IUPAC2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)C(C)(C)O2)ccc1OC[C@@H]1COCCO1
InChIInChI=1S/C17H25BO6/c1-12-17(2,3)24-18(23-12)13-5-6-15(16(9-13)19-4)22-11-14-10-20-7-8-21-14/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t12?,14-/m0/s1
InChIKeyLYAFMYLIVHFFPO-PYMCNQPYSA-N
MW336.19 g/mol
LogP1.40
Rot. Bonds5

About 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane

2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 140793635) has the molecular formula C17H25BO6 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane
PubChem CID140793635
Molecular FormulaC17H25BO6
Molecular Weight336.19 g/mol
Exact Mass336.17
IUPAC Name2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)C(C)(C)O2)ccc1OC[C@@H]1COCCO1
InChIInChI=1S/C17H25BO6/c1-12-17(2,3)24-18(23-12)13-5-6-15(16(9-13)19-4)22-11-14-10-20-7-8-21-14/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t12?,14-/m0/s1
InChIKeyLYAFMYLIVHFFPO-PYMCNQPYSA-N
XLogP1.40
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
CID 142617788
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
2-(3,4-dimethoxyphenyl)-4,6-diethyl-1,3,2-dioxaborinane
CID 174112943
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
3-(1,4-dioxan-2-ylmethoxy)-4-methylpyridine
CID 175366959
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-fluoro-N-methoxypyridin-3-amine
CID 162687373
2-chloro-4-(1,4-dioxan-2-ylmethoxy)-6-methoxypyridine
CID 164856462
1-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61023281
2-[[4-[(4-ethenylphenyl)methoxymethyl]-2-methoxyphenoxy]methyl]oxirane
CID 164766765
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane (CID 140793635) is 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane is COc1cc(B2OC(C)C(C)(C)O2)ccc1OC[C@@H]1COCCO1.
What is the InChIKey of 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is LYAFMYLIVHFFPO-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H25BO6/c1-12-17(2,3)24-18(23-12)13-5-6-15(16(9-13)19-4)22-11-14-10-20-7-8-21-14/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t12?,14-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane?
2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 336.19 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-4,4,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140793635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).