(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate

C8H11BrO3 — CID 90889510

IUPAC(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
SMILESCC(=O)OCC1C=CCC(Br)O1
InChIInChI=1S/C8H11BrO3/c1-6(10)11-5-7-3-2-4-8(9)12-7/h2-3,7-8H,4-5H2,1H3
InChIKeyRZRYBWWSFPLGTF-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.62
Rot. Bonds2

About (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate

(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate (PubChem CID 90889510) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate.

Molecular Properties

Compound Name(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
PubChem CID90889510
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
SMILESCC(=O)OCC1C=CCC(Br)O1
InChIInChI=1S/C8H11BrO3/c1-6(10)11-5-7-3-2-4-8(9)12-7/h2-3,7-8H,4-5H2,1H3
InChIKeyRZRYBWWSFPLGTF-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91306675
[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91324370
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773
[(1R,5R,8R)-8-bicyclo[3.2.1]octa-2,6-dienyl]methyl acetate
CID 98162364
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
[(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91224843
[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91803409
ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-(3-fluorophenyl)prop-2-enoate
CID 123843553
[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123729634
[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 25170494
[(1R,6R,9R,12S)-4-oxo-3-trimethylsilyl-8,13-dioxatricyclo[7.4.0.02,6]trideca-2,10-dien-12-yl]methyl acetate
CID 100941806
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The IUPAC name of (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate (CID 90889510) is (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate.
What is the SMILES notation for (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The canonical SMILES for (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate is CC(=O)OCC1C=CCC(Br)O1.
What is the InChIKey of (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The InChIKey is RZRYBWWSFPLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-6(10)11-5-7-3-2-4-8(9)12-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate has a molecular weight of 235.08 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate is sourced from PubChem (CID 90889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).