[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate

C14H17BrO5 — CID 72713816

IUPAC[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate
SMILESCC(=O)OCOC[C@@H]1CCO[C@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C14H17BrO5/c1-10(16)19-9-17-8-13-6-7-18-14(20-13)11-2-4-12(15)5-3-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyJHYFGTRMEZYYAE-KBPBESRZSA-N
MW345.19 g/mol
LogP2.79
Rot. Bonds5

About [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate

[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate (PubChem CID 72713816) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate.

Molecular Properties

Compound Name[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate
PubChem CID72713816
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate
SMILESCC(=O)OCOC[C@@H]1CCO[C@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C14H17BrO5/c1-10(16)19-9-17-8-13-6-7-18-14(20-13)11-2-4-12(15)5-3-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyJHYFGTRMEZYYAE-KBPBESRZSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
CID 163610147
4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
CID 11414387
4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
CID 134360383
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
CID 53306704
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
CID 174654427
3-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]cyclobutan-1-amine
CID 120605728
(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate
CID 143869492

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate?
The IUPAC name of [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate (CID 72713816) is [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate.
What is the SMILES notation for [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate?
The canonical SMILES for [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate is CC(=O)OCOC[C@@H]1CCO[C@H](c2ccc(Br)cc2)O1.
What is the InChIKey of [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate?
The InChIKey is JHYFGTRMEZYYAE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-10(16)19-9-17-8-13-6-7-18-14(20-13)11-2-4-12(15)5-3-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate?
[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate has a molecular weight of 345.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate is sourced from PubChem (CID 72713816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).