[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C13H19Br3O4 — CID 122205453

IUPAC[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](OCC(CBr)(CBr)CBr)O[C@H]1C
InChIInChI=1S/C13H19Br3O4/c1-9-11(20-10(2)17)3-4-12(19-9)18-8-13(5-14,6-15)7-16/h3-4,9,11-12H,5-8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyAWJZNAADXQVFIQ-WCQGTBRESA-N
MW479.00 g/mol
LogP3.41
Rot. Bonds7

About [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 122205453) has the molecular formula C13H19Br3O4 and a molecular weight of 479.00 g/mol. Its IUPAC name is [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID122205453
Molecular FormulaC13H19Br3O4
Molecular Weight479.00 g/mol
Exact Mass475.88
IUPAC Name[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](OCC(CBr)(CBr)CBr)O[C@H]1C
InChIInChI=1S/C13H19Br3O4/c1-9-11(20-10(2)17)3-4-12(19-9)18-8-13(5-14,6-15)7-16/h3-4,9,11-12H,5-8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyAWJZNAADXQVFIQ-WCQGTBRESA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10242764
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 154044267
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 122205453) is [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](OCC(CBr)(CBr)CBr)O[C@H]1C.
What is the InChIKey of [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is AWJZNAADXQVFIQ-WCQGTBRESA-N. The full InChI is InChI=1S/C13H19Br3O4/c1-9-11(20-10(2)17)3-4-12(19-9)18-8-13(5-14,6-15)7-16/h3-4,9,11-12H,5-8H2,1-2H3/t9-,11+,12-/m0/s1.
What are the key properties of [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 479.00 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 122205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).