[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate

C8H8Br2O3 — CID 124640059

IUPAC[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@]1(O)C=CC(Br)=C[C@@H]1Br
InChIInChI=1S/C8H8Br2O3/c1-5(11)13-8(12)3-2-6(9)4-7(8)10/h2-4,7,12H,1H3/t7-,8+/m0/s1
InChIKeyWBBLHDWZUURDCE-JGVFFNPUSA-N
MW311.96 g/mol
LogP1.85
Rot. Bonds1

About [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate

[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate (PubChem CID 124640059) has the molecular formula C8H8Br2O3 and a molecular weight of 311.96 g/mol. Its IUPAC name is [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate
PubChem CID124640059
Molecular FormulaC8H8Br2O3
Molecular Weight311.96 g/mol
Exact Mass309.88
IUPAC Name[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@]1(O)C=CC(Br)=C[C@@H]1Br
InChIInChI=1S/C8H8Br2O3/c1-5(11)13-8(12)3-2-6(9)4-7(8)10/h2-4,7,12H,1H3/t7-,8+/m0/s1
InChIKeyWBBLHDWZUURDCE-JGVFFNPUSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5,6-tribromo-5-methoxycyclohexa-1,3-diene
CID 175233985
4-bromo-6-fluoro-1-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 174491170
6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol
CID 142666137
3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid
CID 152613036
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
CID 118500807
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
(1,4-dihydroxycyclopent-2-en-1-yl) acetate
CID 19431186
acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate
CID 174651505
1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
CID 70965961
(5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400956
[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
CID 14221313

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate (CID 124640059) is [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@]1(O)C=CC(Br)=C[C@@H]1Br.
What is the InChIKey of [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is WBBLHDWZUURDCE-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H8Br2O3/c1-5(11)13-8(12)3-2-6(9)4-7(8)10/h2-4,7,12H,1H3/t7-,8+/m0/s1.
What are the key properties of [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate?
[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 311.96 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 124640059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).