2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone

C14H17BrO3 — CID 155043251

IUPAC2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
SMILESO=C(CBr)C1CCC(COCc2ccccc2)O1
InChIInChI=1S/C14H17BrO3/c15-8-13(16)14-7-6-12(18-14)10-17-9-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKeyYCGGXJLXPIVVQJ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.71
Rot. Bonds6

About 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone

2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone (PubChem CID 155043251) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
PubChem CID155043251
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
SMILESO=C(CBr)C1CCC(COCc2ccccc2)O1
InChIInChI=1S/C14H17BrO3/c15-8-13(16)14-7-6-12(18-14)10-17-9-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKeyYCGGXJLXPIVVQJ-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
trimethyl-[[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]silane
CID 100983477
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
5-[(2-chlorophenyl)methoxymethyl]oxolane-2-carboxylic acid
CID 62300450
2-[[5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]-N,N-dipropylacetamide
CID 12888743
5-(pyridin-2-ylmethoxymethyl)oxolane-2-carboxylic acid
CID 83213949
[4-(phenylmethoxymethyl)-1,3-dioxan-2-yl]methanol
CID 23452412
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 67078564
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658
(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane
CID 45113682
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120795169

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone (CID 155043251) is 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone is O=C(CBr)C1CCC(COCc2ccccc2)O1.
What is the InChIKey of 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone?
The InChIKey is YCGGXJLXPIVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-8-13(16)14-7-6-12(18-14)10-17-9-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2.
What are the key properties of 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone?
2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone has a molecular weight of 313.19 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone is sourced from PubChem (CID 155043251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).